13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C36H37N9O2 — CID 70321588

IUPAC13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1ccc(C)cc1)c1nn[nH]n1
InChIInChI=1S/C36H37N9O2/c1-20-3-5-22(6-4-20)31(40-19-33(46)45-28(18-37)15-27-16-32(27)45)17-36(35-41-43-44-42-35)29-11-9-23(21(2)38)13-24(29)7-8-25-14-26(34(39)47)10-12-30(25)36/h3-6,9-14,27-28,31-32,40H,2,7-8,15-17,19,38H2,1H3,(H2,39,47)(H,41,42,43,44)/t27-,28?,31-,32+,36?/m1/s1
InChIKeyTXZTVNBRWLUHFQ-DBPZODPJSA-N
MW627.75 g/mol
LogP3.20
Rot. Bonds9

About 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70321588) has the molecular formula C36H37N9O2 and a molecular weight of 627.75 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70321588
Molecular FormulaC36H37N9O2
Molecular Weight627.75 g/mol
Exact Mass627.31
IUPAC Name13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1ccc(C)cc1)c1nn[nH]n1
InChIInChI=1S/C36H37N9O2/c1-20-3-5-22(6-4-20)31(40-19-33(46)45-28(18-37)15-27-16-32(27)45)17-36(35-41-43-44-42-35)29-11-9-23(21(2)38)13-24(29)7-8-25-14-26(34(39)47)10-12-30(25)36/h3-6,9-14,27-28,31-32,40H,2,7-8,15-17,19,38H2,1H3,(H2,39,47)(H,41,42,43,44)/t27-,28?,31-,32+,36?/m1/s1
InChIKeyTXZTVNBRWLUHFQ-DBPZODPJSA-N
XLogP3.20
TPSA179.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-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 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70321588) is 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-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 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1ccc(C)cc1)c1nn[nH]n1.
What is the InChIKey of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is TXZTVNBRWLUHFQ-DBPZODPJSA-N. The full InChI is InChI=1S/C36H37N9O2/c1-20-3-5-22(6-4-20)31(40-19-33(46)45-28(18-37)15-27-16-32(27)45)17-36(35-41-43-44-42-35)29-11-9-23(21(2)38)13-24(29)7-8-25-14-26(34(39)47)10-12-30(25)36/h3-6,9-14,27-28,31-32,40H,2,7-8,15-17,19,38H2,1H3,(H2,39,47)(H,41,42,43,44)/t27-,28?,31-,32+,36?/m1/s1.
What are the key properties of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 627.75 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-methylphenyl)ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70321588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).