13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

C30H40N8O3 — CID 143318835

About 13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (PubChem CID 143318835) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
• PubChem CID: 143318835
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: 13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-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)N2CCCC2C#N)c2n[nH]c(=O)[nH]2)C1
• InChI: InChI=1S/C30H40N8O3/c1-17(34-16-26(39)38-11-3-4-23(38)15-31)14-30(28-35-29(41)37-36-28)24-9-7-19(18(2)32)12-20(24)5-6-21-13-22(27(33)40)8-10-25(21)30/h8,10,13,17,19-20,23-24,34H,2-7,9,11-12,14,16,32H2,1H3,(H2,33,40)(H2,35,36,37,41)/t17-,19?,20?,23?,24?,30?/m0/s1
• InChIKey: KCRLOZGHERXFMV-JINSDOPJSA-N
• XLogP: 1.82
• TPSA: 186.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (CID 143318835) is 13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-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)N2CCCC2C#N)c2n[nH]c(=O)[nH]2)C1.

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

The InChIKey is KCRLOZGHERXFMV-JINSDOPJSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-17(34-16-26(39)38-11-3-4-23(38)15-31)14-30(28-35-29(41)37-36-28)24-9-7-19(18(2)32)12-20(24)5-6-21-13-22(27(33)40)8-10-25(21)30/h8,10,13,17,19-20,23-24,34H,2-7,9,11-12,14,16,32H2,1H3,(H2,33,40)(H2,35,36,37,41)/t17-,19?,20?,23?,24?,30?/m0/s1.

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

13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 1.82, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1-aminoethenyl)-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is sourced from PubChem (CID 143318835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).