6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide

C34H46N8O4 — CID 143319512

About 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide

6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide (PubChem CID 143319512) has the molecular formula C34H46N8O4 and a molecular weight of 630.79 g/mol. Its IUPAC name is 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide
• PubChem CID: 143319512
• Molecular Formula: C34H46N8O4
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.36
• IUPAC Name: 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide
• SMILES: C/C=C(\C=C/C1=C(C)CCc2cc(C(N)=O)ccc2C1(CC(CC)NCC(=O)N1CCCC1C#N)C1=NC(C)(O)NN1)CC(N)=O
• InChI: InChI=1S/C34H46N8O4/c1-5-22(16-29(36)43)10-13-27-21(3)9-11-23-17-24(31(37)45)12-14-28(23)34(27,32-39-33(4,46)41-40-32)18-25(6-2)38-20-30(44)42-15-7-8-26(42)19-35/h5,10,12-14,17,25-26,38,41,46H,6-9,11,15-16,18,20H2,1-4H3,(H2,36,43)(H2,37,45)(H,39,40)/b13-10-,22-5+
• InChIKey: BEOUWWPKVSPEJQ-MPXXRTKQSA-N
• XLogP: 2.11
• TPSA: 198.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The IUPAC name of 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide (CID 143319512) is 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide.

What is the SMILES notation for 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The canonical SMILES for 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide is C/C=C(\C=C/C1=C(C)CCc2cc(C(N)=O)ccc2C1(CC(CC)NCC(=O)N1CCCC1C#N)C1=NC(C)(O)NN1)CC(N)=O.

What is the InChIKey of 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The InChIKey is BEOUWWPKVSPEJQ-MPXXRTKQSA-N. The full InChI is InChI=1S/C34H46N8O4/c1-5-22(16-29(36)43)10-13-27-21(3)9-11-23-17-24(31(37)45)12-14-28(23)34(27,32-39-33(4,46)41-40-32)18-25(6-2)38-20-30(44)42-15-7-8-26(42)19-35/h5,10,12-14,17,25-26,38,41,46H,6-9,11,15-16,18,20H2,1-4H3,(H2,36,43)(H2,37,45)(H,39,40)/b13-10-,22-5+.

What are the key properties of 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 2.11, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1Z,3Z)-3-(2-amino-2-oxoethyl)penta-1,3-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-(5-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)-7-methyl-8,9-dihydrobenzo[7]annulene-2-carboxamide is sourced from PubChem (CID 143319512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).