5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide

C29H43N6O2+ — CID 170633665

About 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide

5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide (PubChem CID 170633665) has the molecular formula C29H43N6O2+ and a molecular weight of 507.70 g/mol. Its IUPAC name is 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide
• PubChem CID: 170633665
• Molecular Formula: C29H43N6O2+
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.34
• IUPAC Name: 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide
• SMILES: CCNC(=O)c1cnc(C)c(NC(=O)C(C)=CCC[N+]2(C)C(C)C=C(C(=C/N)/C=N/C)C=CC2CC)c1
• InChI: InChI=1S/C29H42N6O2/c1-8-26-13-12-23(25(17-30)18-31-6)15-21(4)35(26,7)14-10-11-20(3)28(36)34-27-16-24(19-33-22(27)5)29(37)32-9-2/h11-13,15-19,21,26H,8-10,14H2,1-7H3,(H3-,30,31,32,34,36,37)/p+1
• InChIKey: SWRVZDIIGQQOGC-UHFFFAOYSA-O
• XLogP: 4.07
• TPSA: 109.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide (CID 170633665) is 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide is CCNC(=O)c1cnc(C)c(NC(=O)C(C)=CCC[N+]2(C)C(C)C=C(C(=C/N)/C=N/C)C=CC2CC)c1.

What is the InChIKey of 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide?

The InChIKey is SWRVZDIIGQQOGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H42N6O2/c1-8-26-13-12-23(25(17-30)18-31-6)15-21(4)35(26,7)14-10-11-20(3)28(36)34-27-16-24(19-33-22(27)5)29(37)32-9-2/h11-13,15-19,21,26H,8-10,14H2,1-7H3,(H3-,30,31,32,34,36,37)/p+1.

What are the key properties of 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide?

5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide has a molecular weight of 507.70 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 170633665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).