2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C35H42N8O3 — CID 143319613

IUPAC2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(CCNCC(=O)N1C(C#N)C[C@@H]2[C@H](C)[C@@H]21)c1n[nH]c(=O)[nH]1)N(C)C
InChIInChI=1S/C35H42N8O3/c1-20-27-17-26(18-36)43(31(20)27)30(44)19-37-14-13-35(33-38-34(46)40-39-33)28-11-9-22(21(2)41(3)4)15-23(28)7-8-24-16-25(10-12-29(24)35)32(45)42(5)6/h9-12,15-16,20,26-27,31,37H,2,7-8,13-14,17,19H2,1,3-6H3,(H2,38,39,40,46)/t20-,26?,27+,31-,35?/m0/s1
InChIKeyZIKIHRZNKAJLFO-UJVKJHTMSA-N
MW622.77 g/mol
LogP2.50
Rot. Bonds9

About 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 143319613) has the molecular formula C35H42N8O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID143319613
Molecular FormulaC35H42N8O3
Molecular Weight622.77 g/mol
Exact Mass622.34
IUPAC Name2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(CCNCC(=O)N1C(C#N)C[C@@H]2[C@H](C)[C@@H]21)c1n[nH]c(=O)[nH]1)N(C)C
InChIInChI=1S/C35H42N8O3/c1-20-27-17-26(18-36)43(31(20)27)30(44)19-37-14-13-35(33-38-34(46)40-39-33)28-11-9-22(21(2)41(3)4)15-23(28)7-8-24-16-25(10-12-29(24)35)32(45)42(5)6/h9-12,15-16,20,26-27,31,37H,2,7-8,13-14,17,19H2,1,3-6H3,(H2,38,39,40,46)/t20-,26?,27+,31-,35?/m0/s1
InChIKeyZIKIHRZNKAJLFO-UJVKJHTMSA-N
XLogP2.50
TPSA141.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.77
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 143319613) is 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(CCNCC(=O)N1C(C#N)C[C@@H]2[C@H](C)[C@@H]21)c1n[nH]c(=O)[nH]1)N(C)C.
What is the InChIKey of 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is ZIKIHRZNKAJLFO-UJVKJHTMSA-N. The full InChI is InChI=1S/C35H42N8O3/c1-20-27-17-26(18-36)43(31(20)27)30(44)19-37-14-13-35(33-38-34(46)40-39-33)28-11-9-22(21(2)41(3)4)15-23(28)7-8-24-16-25(10-12-29(24)35)32(45)42(5)6/h9-12,15-16,20,26-27,31,37H,2,7-8,13-14,17,19H2,1,3-6H3,(H2,38,39,40,46)/t20-,26?,27+,31-,35?/m0/s1.
What are the key properties of 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 622.77 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 143319613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).