13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

C31H42N8O3 — CID 143318850

About 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (PubChem CID 143318850) has the molecular formula C31H42N8O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide.

Molecular Properties

• Compound Name: 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
• PubChem CID: 143318850
• Molecular Formula: C31H42N8O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.34
• IUPAC Name: 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
• SMILES: C=C(N)C1CCC2C(CCc3cc(C(N)=O)ccc3C2(C[C@H](C)NCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)C2=NC(O)NN2)C1
• InChI: InChI=1S/C31H42N8O3/c1-16(35-15-27(40)39-23(14-32)11-22-12-26(22)39)13-31(29-36-30(42)38-37-29)24-7-5-18(17(2)33)9-19(24)3-4-20-10-21(28(34)41)6-8-25(20)31/h6,8,10,16,18-19,22-24,26,30,35,38,42H,2-5,7,9,11-13,15,33H2,1H3,(H2,34,41)(H,36,37)/t16-,18?,19?,22+,23?,24?,26-,30?,31?/m0/s1
• InChIKey: YNZGBEIOIOQHSX-AETKEAGMSA-N
• XLogP: 1.14
• TPSA: 181.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?

The IUPAC name of 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (CID 143318850) is 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide.

What is the SMILES notation for 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?

The canonical SMILES for 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is C=C(N)C1CCC2C(CCc3cc(C(N)=O)ccc3C2(C[C@H](C)NCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)C2=NC(O)NN2)C1.

What is the InChIKey of 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?

The InChIKey is YNZGBEIOIOQHSX-AETKEAGMSA-N. The full InChI is InChI=1S/C31H42N8O3/c1-16(35-15-27(40)39-23(14-32)11-22-12-26(22)39)13-31(29-36-30(42)38-37-29)24-7-5-18(17(2)33)9-19(24)3-4-20-10-21(28(34)41)6-8-25(20)31/h6,8,10,16,18-19,22-24,26,30,35,38,42H,2-5,7,9,11-13,15,33H2,1H3,(H2,34,41)(H,36,37)/t16-,18?,19?,22+,23?,24?,26-,30?,31?/m0/s1.

What are the key properties of 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?

13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 1.14, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1-aminoethenyl)-2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(3-hydroxy-2,3-dihydro-1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is sourced from PubChem (CID 143318850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).