2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide

C39H44N8O2 — CID 143415982

IUPAC2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)CCC1=C(C=CC=CC1)C2(C[C@@H](Cc1ccc(C)cc1)NCC(=O)N1C(C#N)CC2C1[C@H]2C)c1nn[nH]n1
InChIInChI=1S/C39H44N8O2/c1-4-41-37(49)29-16-17-34-28(19-29)15-14-27-8-6-5-7-9-33(27)39(34,38-43-45-46-44-38)21-30(18-26-12-10-24(2)11-13-26)42-23-35(48)47-31(22-40)20-32-25(3)36(32)47/h5-7,9-13,16-17,19,25,30-32,36,42H,4,8,14-15,18,20-21,23H2,1-3H3,(H,41,49)(H,43,44,45,46)/t25-,30+,31?,32?,36?,39?/m0/s1
InChIKeyOGPAWXVGQOZATA-CKINMHCFSA-N
MW656.84 g/mol
LogP4.65
Rot. Bonds10

About 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide

2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide (PubChem CID 143415982) has the molecular formula C39H44N8O2 and a molecular weight of 656.84 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide
PubChem CID143415982
Molecular FormulaC39H44N8O2
Molecular Weight656.84 g/mol
Exact Mass656.36
IUPAC Name2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)CCC1=C(C=CC=CC1)C2(C[C@@H](Cc1ccc(C)cc1)NCC(=O)N1C(C#N)CC2C1[C@H]2C)c1nn[nH]n1
InChIInChI=1S/C39H44N8O2/c1-4-41-37(49)29-16-17-34-28(19-29)15-14-27-8-6-5-7-9-33(27)39(34,38-43-45-46-44-38)21-30(18-26-12-10-24(2)11-13-26)42-23-35(48)47-31(22-40)20-32-25(3)36(32)47/h5-7,9-13,16-17,19,25,30-32,36,42H,4,8,14-15,18,20-21,23H2,1-3H3,(H,41,49)(H,43,44,45,46)/t25-,30+,31?,32?,36?,39?/m0/s1
InChIKeyOGPAWXVGQOZATA-CKINMHCFSA-N
XLogP4.65
TPSA139.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.84
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide?
The IUPAC name of 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide (CID 143415982) is 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide.
What is the SMILES notation for 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide?
The canonical SMILES for 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide is CCNC(=O)c1ccc2c(c1)CCC1=C(C=CC=CC1)C2(C[C@@H](Cc1ccc(C)cc1)NCC(=O)N1C(C#N)CC2C1[C@H]2C)c1nn[nH]n1.
What is the InChIKey of 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide?
The InChIKey is OGPAWXVGQOZATA-CKINMHCFSA-N. The full InChI is InChI=1S/C39H44N8O2/c1-4-41-37(49)29-16-17-34-28(19-29)15-14-27-8-6-5-7-9-33(27)39(34,38-43-45-46-44-38)21-30(18-26-12-10-24(2)11-13-26)42-23-35(48)47-31(22-40)20-32-25(3)36(32)47/h5-7,9-13,16-17,19,25,30-32,36,42H,4,8,14-15,18,20-21,23H2,1-3H3,(H,41,49)(H,43,44,45,46)/t25-,30+,31?,32?,36?,39?/m0/s1.
What are the key properties of 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide?
2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide has a molecular weight of 656.84 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide is sourced from PubChem (CID 143415982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).