3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C148H159FN42O6 — CID 157116104

IUPAC3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC(CNc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC(N(C)c2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC[C@H](Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1.COCCN1CCC(Nc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC2CC2)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC[C@@H]1CCCN1.N#Cc1ncc2[nH]c3ncccc3c2c1O[C@H]1CCCC[C@H]1F
InChIInChI=1S/C20H21N5O.C20H23N5O.C19H22N6O.2C19H22N6.C18H19N5O.C17H15FN4O.C16H15N5O/c21-10-16-19(26-14-5-8-25(9-6-14)12-13-3-4-13)18-15-2-1-7-22-20(15)24-17(18)11-23-16;1-2-3-9-25-10-6-14(7-11-25)26-19-16(12-21)23-13-17-18(19)15-5-4-8-22-20(15)24-17;1-26-10-9-25-7-4-13(5-8-25)23-18-15(11-20)22-12-16-17(18)14-3-2-6-21-19(14)24-16;1-3-25-9-6-13(7-10-25)24(2)18-15(11-20)22-12-16-17(18)14-5-4-8-21-19(14)23-16;1-2-25-8-5-13(6-9-25)11-23-18-15(10-20)22-12-16-17(18)14-4-3-7-21-19(14)24-16;1-2-23-8-4-5-12(11-23)24-17-14(9-19)21-10-15-16(17)13-6-3-7-20-18(13)22-15;18-11-5-1-2-6-14(11)23-16-12(8-19)21-9-13-15(16)10-4-3-7-20-17(10)22-13;17-7-12-15(22-9-10-3-1-5-18-10)14-11-4-2-6-19-16(11)21-13(14)8-20-12/h1-2,7,11,13-14H,3-6,8-9,12H2,(H,22,24);4-5,8,13-14H,2-3,6-7,9-11H2,1H3,(H,22,24);2-3,6,12-13,23H,4-5,7-10H2,1H3,(H,21,24);4-5,8,12-13H,3,6-7,9-10H2,1-2H3,(H,21,23);3-4,7,12-13,23H,2,5-6,8-9,11H2,1H3,(H,21,24);3,6-7,10,12H,2,4-5,8,11H2,1H3,(H,20,22);3-4,7,9,11,14H,1-2,5-6H2,(H,20,22);2,4,6,8,10,18H,1,3,5,9H2,(H,19,21)/t;;;;;12-;11-,14+;10-/m.....010/s1
InChIKeyAHKQUFROLJTWGL-JQUSVIFASA-N
MW2641.19 g/mol
LogP24.00
Rot. Bonds29

About 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 157116104) has the molecular formula C148H159FN42O6 and a molecular weight of 2641.19 g/mol. Its IUPAC name is 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID157116104
Molecular FormulaC148H159FN42O6
Molecular Weight2641.19 g/mol
Exact Mass2639.34
IUPAC Name3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC(CNc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC(N(C)c2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC[C@H](Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1.COCCN1CCC(Nc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC2CC2)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC[C@@H]1CCCN1.N#Cc1ncc2[nH]c3ncccc3c2c1O[C@H]1CCCC[C@H]1F
InChIInChI=1S/C20H21N5O.C20H23N5O.C19H22N6O.2C19H22N6.C18H19N5O.C17H15FN4O.C16H15N5O/c21-10-16-19(26-14-5-8-25(9-6-14)12-13-3-4-13)18-15-2-1-7-22-20(15)24-17(18)11-23-16;1-2-3-9-25-10-6-14(7-11-25)26-19-16(12-21)23-13-17-18(19)15-5-4-8-22-20(15)24-17;1-26-10-9-25-7-4-13(5-8-25)23-18-15(11-20)22-12-16-17(18)14-3-2-6-21-19(14)24-16;1-3-25-9-6-13(7-10-25)24(2)18-15(11-20)22-12-16-17(18)14-5-4-8-21-19(14)23-16;1-2-25-8-5-13(6-9-25)11-23-18-15(10-20)22-12-16-17(18)14-4-3-7-21-19(14)24-16;1-2-23-8-4-5-12(11-23)24-17-14(9-19)21-10-15-16(17)13-6-3-7-20-18(13)22-15;18-11-5-1-2-6-14(11)23-16-12(8-19)21-9-13-15(16)10-4-3-7-20-17(10)22-13;17-7-12-15(22-9-10-3-1-5-18-10)14-11-4-2-6-19-16(11)21-13(14)8-20-12/h1-2,7,11,13-14H,3-6,8-9,12H2,(H,22,24);4-5,8,13-14H,2-3,6-7,9-11H2,1H3,(H,22,24);2-3,6,12-13,23H,4-5,7-10H2,1H3,(H,21,24);4-5,8,12-13H,3,6-7,9-10H2,1-2H3,(H,21,23);3-4,7,12-13,23H,2,5-6,8-9,11H2,1H3,(H,21,24);3,6-7,10,12H,2,4-5,8,11H2,1H3,(H,20,22);3-4,7,9,11,14H,1-2,5-6H2,(H,20,22);2,4,6,8,10,18H,1,3,5,9H2,(H,19,21)/t;;;;;12-;11-,14+;10-/m.....010/s1
InChIKeyAHKQUFROLJTWGL-JQUSVIFASA-N
XLogP24.00
TPSA637.03 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds29
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002641.19
LogP ≤ 524.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Analyze 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 157116104) is 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC(CNc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC(N(C)c2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC[C@H](Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1.COCCN1CCC(Nc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC2CC2)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC[C@@H]1CCCN1.N#Cc1ncc2[nH]c3ncccc3c2c1O[C@H]1CCCC[C@H]1F.
What is the InChIKey of 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is AHKQUFROLJTWGL-JQUSVIFASA-N. The full InChI is InChI=1S/C20H21N5O.C20H23N5O.C19H22N6O.2C19H22N6.C18H19N5O.C17H15FN4O.C16H15N5O/c21-10-16-19(26-14-5-8-25(9-6-14)12-13-3-4-13)18-15-2-1-7-22-20(15)24-17(18)11-23-16;1-2-3-9-25-10-6-14(7-11-25)26-19-16(12-21)23-13-17-18(19)15-5-4-8-22-20(15)24-17;1-26-10-9-25-7-4-13(5-8-25)23-18-15(11-20)22-12-16-17(18)14-3-2-6-21-19(14)24-16;1-3-25-9-6-13(7-10-25)24(2)18-15(11-20)22-12-16-17(18)14-5-4-8-21-19(14)23-16;1-2-25-8-5-13(6-9-25)11-23-18-15(10-20)22-12-16-17(18)14-4-3-7-21-19(14)24-16;1-2-23-8-4-5-12(11-23)24-17-14(9-19)21-10-15-16(17)13-6-3-7-20-18(13)22-15;18-11-5-1-2-6-14(11)23-16-12(8-19)21-9-13-15(16)10-4-3-7-20-17(10)22-13;17-7-12-15(22-9-10-3-1-5-18-10)14-11-4-2-6-19-16(11)21-13(14)8-20-12/h1-2,7,11,13-14H,3-6,8-9,12H2,(H,22,24);4-5,8,13-14H,2-3,6-7,9-11H2,1H3,(H,22,24);2-3,6,12-13,23H,4-5,7-10H2,1H3,(H,21,24);4-5,8,12-13H,3,6-7,9-10H2,1-2H3,(H,21,23);3-4,7,12-13,23H,2,5-6,8-9,11H2,1H3,(H,21,24);3,6-7,10,12H,2,4-5,8,11H2,1H3,(H,20,22);3-4,7,9,11,14H,1-2,5-6H2,(H,20,22);2,4,6,8,10,18H,1,3,5,9H2,(H,19,21)/t;;;;;12-;11-,14+;10-/m.....010/s1.
What are the key properties of 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 2641.19 g/mol, XLogP of 24.00, 29 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1-ethylpiperidin-4-yl)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 157116104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).