3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile

C132H106N36O14S — CID 158688580

IUPAC3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile
SMILESCC(C(=O)N1CC(C#N)C1)n1cc2c(n1)C(=O)C1=CCc3nccc-2c31.CC(C)C(C(=O)N1CC(C#N)C1)n1cc2c(n1)C(=O)C1=CCc3ncnc-2c31.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)C(=O)C2=CCc4nccc-3c42)C1.Cc1c2c(nn1C(=O)N1CC(C#N)C1)C(=O)C1=CCc3nccc-2c31.N#CC1CN(C(=O)C2(n3cc4c(n3)C(=O)C3=CCc5nccc-4c53)CC2)C1.N#CC1CN(C(=O)n2cc3c(n2)C(=O)C2=CCc4nccc-3c42)C1.N#CCC(C1CCCC1)n1cc2c(n1)C(=O)C1=CCc3ncnc-2c31
InChIInChI=1S/C20H18N6O2.C20H15N5O2.C19H17N5O3S.C19H15N5O2.C19H17N5O.C18H13N5O2.C17H11N5O2/c1-10(2)18(20(28)25-6-11(5-21)7-25)26-8-13-16-15-12(19(27)17(13)24-26)3-4-14(15)22-9-23-16;21-7-11-8-24(9-11)19(27)20(4-5-20)25-10-14-12-3-6-22-15-2-1-13(16(12)15)18(26)17(14)23-25;1-2-28(26,27)23-10-19(11-23,6-7-20)24-9-14-12-5-8-21-15-4-3-13(16(12)15)18(25)17(14)22-24;1-10(19(26)23-7-11(6-20)8-23)24-9-14-12-4-5-21-15-3-2-13(16(12)15)18(25)17(14)22-24;20-8-7-15(11-3-1-2-4-11)24-9-13-17-16-12(19(25)18(13)23-24)5-6-14(16)21-10-22-17;1-9-14-11-4-5-20-13-3-2-12(15(11)13)17(24)16(14)21-23(9)18(25)22-7-10(6-19)8-22;18-5-9-6-21(7-9)17(24)22-8-12-10-3-4-19-13-2-1-11(14(10)13)16(23)15(12)20-22/h3,8-11,18H,4,6-7H2,1-2H3;1,3,6,10-11H,2,4-5,8-9H2;3,5,8-9H,2,4,6,10-11H2,1H3;2,4-5,9-11H,3,7-8H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-5,10H,3,7-8H2,1H3;1,3-4,8-9H,2,6-7H2
InChIKeyIGAZZMLQKCOFAB-UHFFFAOYSA-N
MW2452.60 g/mol
LogP12.62
Rot. Bonds14

About 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile

3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile (PubChem CID 158688580) has the molecular formula C132H106N36O14S and a molecular weight of 2452.60 g/mol. Its IUPAC name is 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile
PubChem CID158688580
Molecular FormulaC132H106N36O14S
Molecular Weight2452.60 g/mol
Exact Mass2450.84
IUPAC Name3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile
SMILESCC(C(=O)N1CC(C#N)C1)n1cc2c(n1)C(=O)C1=CCc3nccc-2c31.CC(C)C(C(=O)N1CC(C#N)C1)n1cc2c(n1)C(=O)C1=CCc3ncnc-2c31.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)C(=O)C2=CCc4nccc-3c42)C1.Cc1c2c(nn1C(=O)N1CC(C#N)C1)C(=O)C1=CCc3nccc-2c31.N#CC1CN(C(=O)C2(n3cc4c(n3)C(=O)C3=CCc5nccc-4c53)CC2)C1.N#CC1CN(C(=O)n2cc3c(n2)C(=O)C2=CCc4nccc-3c42)C1.N#CCC(C1CCCC1)n1cc2c(n1)C(=O)C1=CCc3ncnc-2c31
InChIInChI=1S/C20H18N6O2.C20H15N5O2.C19H17N5O3S.C19H15N5O2.C19H17N5O.C18H13N5O2.C17H11N5O2/c1-10(2)18(20(28)25-6-11(5-21)7-25)26-8-13-16-15-12(19(27)17(13)24-26)3-4-14(15)22-9-23-16;21-7-11-8-24(9-11)19(27)20(4-5-20)25-10-14-12-3-6-22-15-2-1-13(16(12)15)18(26)17(14)23-25;1-2-28(26,27)23-10-19(11-23,6-7-20)24-9-14-12-5-8-21-15-4-3-13(16(12)15)18(25)17(14)22-24;1-10(19(26)23-7-11(6-20)8-23)24-9-14-12-4-5-21-15-3-2-13(16(12)15)18(25)17(14)22-24;20-8-7-15(11-3-1-2-4-11)24-9-13-17-16-12(19(25)18(13)23-24)5-6-14(16)21-10-22-17;1-9-14-11-4-5-20-13-3-2-12(15(11)13)17(24)16(14)21-23(9)18(25)22-7-10(6-19)8-22;18-5-9-6-21(7-9)17(24)22-8-12-10-3-4-19-13-2-1-11(14(10)13)16(23)15(12)20-22/h3,8-11,18H,4,6-7H2,1-2H3;1,3,6,10-11H,2,4-5,8-9H2;3,5,8-9H,2,4,6,10-11H2,1H3;2,4-5,9-11H,3,7-8H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-5,10H,3,7-8H2,1H3;1,3-4,8-9H,2,6-7H2
InChIKeyIGAZZMLQKCOFAB-UHFFFAOYSA-N
XLogP12.62
TPSA665.70 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds14
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002452.60
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Analyze 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile?
The IUPAC name of 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile (CID 158688580) is 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile?
The canonical SMILES for 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile is CC(C(=O)N1CC(C#N)C1)n1cc2c(n1)C(=O)C1=CCc3nccc-2c31.CC(C)C(C(=O)N1CC(C#N)C1)n1cc2c(n1)C(=O)C1=CCc3ncnc-2c31.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)C(=O)C2=CCc4nccc-3c42)C1.Cc1c2c(nn1C(=O)N1CC(C#N)C1)C(=O)C1=CCc3nccc-2c31.N#CC1CN(C(=O)C2(n3cc4c(n3)C(=O)C3=CCc5nccc-4c53)CC2)C1.N#CC1CN(C(=O)n2cc3c(n2)C(=O)C2=CCc4nccc-3c42)C1.N#CCC(C1CCCC1)n1cc2c(n1)C(=O)C1=CCc3ncnc-2c31.
What is the InChIKey of 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile?
The InChIKey is IGAZZMLQKCOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2.C20H15N5O2.C19H17N5O3S.C19H15N5O2.C19H17N5O.C18H13N5O2.C17H11N5O2/c1-10(2)18(20(28)25-6-11(5-21)7-25)26-8-13-16-15-12(19(27)17(13)24-26)3-4-14(15)22-9-23-16;21-7-11-8-24(9-11)19(27)20(4-5-20)25-10-14-12-3-6-22-15-2-1-13(16(12)15)18(26)17(14)23-25;1-2-28(26,27)23-10-19(11-23,6-7-20)24-9-14-12-5-8-21-15-4-3-13(16(12)15)18(25)17(14)22-24;1-10(19(26)23-7-11(6-20)8-23)24-9-14-12-4-5-21-15-3-2-13(16(12)15)18(25)17(14)22-24;20-8-7-15(11-3-1-2-4-11)24-9-13-17-16-12(19(25)18(13)23-24)5-6-14(16)21-10-22-17;1-9-14-11-4-5-20-13-3-2-12(15(11)13)17(24)16(14)21-23(9)18(25)22-7-10(6-19)8-22;18-5-9-6-21(7-9)17(24)22-8-12-10-3-4-19-13-2-1-11(14(10)13)16(23)15(12)20-22/h3,8-11,18H,4,6-7H2,1-2H3;1,3,6,10-11H,2,4-5,8-9H2;3,5,8-9H,2,4,6,10-11H2,1H3;2,4-5,9-11H,3,7-8H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-5,10H,3,7-8H2,1H3;1,3-4,8-9H,2,6-7H2.
What are the key properties of 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile?
3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile has a molecular weight of 2452.60 g/mol, XLogP of 12.62, 14 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;1-[3-methyl-2-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(3-methyl-7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile;1-[2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 158688580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).