3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride

C107H133ClF9N13O15 — CID 163546992

IUPAC3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride
SMILESCCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCN(CC(F)(F)F)CC1.CCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)O)c1C)C1CCN(CC(F)(F)F)CC1.CCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)OC)c1C)C1CCN(CC(F)(F)F)CC1.COc1cc(C)[nH]c(=O)c1CN.Cl
InChIInChI=1S/C38H46F3N5O5.C31H38F3N3O4.C30H36F3N3O4.C8H12N2O2.ClH/c1-6-46(27-9-13-45(14-10-27)22-38(39,40)41)32-20-26(25-7-8-31-30(19-25)37(36(49)44(31)4)11-15-51-16-12-37)18-28(24(32)3)34(47)42-21-29-33(50-5)17-23(2)43-35(29)48;1-5-37(23-8-12-36(13-9-23)19-31(32,33)34)27-18-22(16-24(20(27)2)28(38)40-4)21-6-7-26-25(17-21)30(29(39)35(26)3)10-14-41-15-11-30;1-4-36(22-7-11-35(12-8-22)18-30(31,32)33)26-17-21(15-23(19(26)2)27(37)38)20-5-6-25-24(16-20)29(28(39)34(25)3)9-13-40-14-10-29;1-5-3-7(12-2)6(4-9)8(11)10-5;/h7-8,17-20,27H,6,9-16,21-22H2,1-5H3,(H,42,47)(H,43,48);6-7,16-18,23H,5,8-15,19H2,1-4H3;5-6,15-17,22H,4,7-14,18H2,1-3H3,(H,37,38);3H,4,9H2,1-2H3,(H,10,11);1H
InChIKeyJXPBSVSHTCNRDM-UHFFFAOYSA-N
MW2047.75 g/mol
LogP16.61
Rot. Bonds23

About 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride

3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride (PubChem CID 163546992) has the molecular formula C107H133ClF9N13O15 and a molecular weight of 2047.75 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride
PubChem CID163546992
Molecular FormulaC107H133ClF9N13O15
Molecular Weight2047.75 g/mol
Exact Mass2045.96
IUPAC Name3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride
SMILESCCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCN(CC(F)(F)F)CC1.CCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)O)c1C)C1CCN(CC(F)(F)F)CC1.CCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)OC)c1C)C1CCN(CC(F)(F)F)CC1.COc1cc(C)[nH]c(=O)c1CN.Cl
InChIInChI=1S/C38H46F3N5O5.C31H38F3N3O4.C30H36F3N3O4.C8H12N2O2.ClH/c1-6-46(27-9-13-45(14-10-27)22-38(39,40)41)32-20-26(25-7-8-31-30(19-25)37(36(49)44(31)4)11-15-51-16-12-37)18-28(24(32)3)34(47)42-21-29-33(50-5)17-23(2)43-35(29)48;1-5-37(23-8-12-36(13-9-23)19-31(32,33)34)27-18-22(16-24(20(27)2)28(38)40-4)21-6-7-26-25(17-21)30(29(39)35(26)3)10-14-41-15-11-30;1-4-36(22-7-11-35(12-8-22)18-30(31,32)33)26-17-21(15-23(19(26)2)27(37)38)20-5-6-25-24(16-20)29(28(39)34(25)3)9-13-40-14-10-29;1-5-3-7(12-2)6(4-9)8(11)10-5;/h7-8,17-20,27H,6,9-16,21-22H2,1-5H3,(H,42,47)(H,43,48);6-7,16-18,23H,5,8-15,19H2,1-4H3;5-6,15-17,22H,4,7-14,18H2,1-3H3,(H,37,38);3H,4,9H2,1-2H3,(H,10,11);1H
InChIKeyJXPBSVSHTCNRDM-UHFFFAOYSA-N
XLogP16.61
TPSA310.96 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.75
LogP ≤ 516.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride?
The IUPAC name of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride (CID 163546992) is 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride is CCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCN(CC(F)(F)F)CC1.CCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)O)c1C)C1CCN(CC(F)(F)F)CC1.CCN(c1cc(-c2ccc3c(c2)C2(CCOCC2)C(=O)N3C)cc(C(=O)OC)c1C)C1CCN(CC(F)(F)F)CC1.COc1cc(C)[nH]c(=O)c1CN.Cl.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride?
The InChIKey is JXPBSVSHTCNRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N5O5.C31H38F3N3O4.C30H36F3N3O4.C8H12N2O2.ClH/c1-6-46(27-9-13-45(14-10-27)22-38(39,40)41)32-20-26(25-7-8-31-30(19-25)37(36(49)44(31)4)11-15-51-16-12-37)18-28(24(32)3)34(47)42-21-29-33(50-5)17-23(2)43-35(29)48;1-5-37(23-8-12-36(13-9-23)19-31(32,33)34)27-18-22(16-24(20(27)2)28(38)40-4)21-6-7-26-25(17-21)30(29(39)35(26)3)10-14-41-15-11-30;1-4-36(22-7-11-35(12-8-22)18-30(31,32)33)26-17-21(15-23(19(26)2)27(37)38)20-5-6-25-24(16-20)29(28(39)34(25)3)9-13-40-14-10-29;1-5-3-7(12-2)6(4-9)8(11)10-5;/h7-8,17-20,27H,6,9-16,21-22H2,1-5H3,(H,42,47)(H,43,48);6-7,16-18,23H,5,8-15,19H2,1-4H3;5-6,15-17,22H,4,7-14,18H2,1-3H3,(H,37,38);3H,4,9H2,1-2H3,(H,10,11);1H.
What are the key properties of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride?
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride has a molecular weight of 2047.75 g/mol, XLogP of 16.61, 23 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride is sourced from PubChem (CID 163546992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).