2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C24H29N7O — CID 165117950

About 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 165117950) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 165117950
• Molecular Formula: C24H29N7O
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.24
• IUPAC Name: 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: [H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3ccc4c(c3)CN(/C(N)=N/[H])CC4)cc2C)CC1
• InChI: InChI=1S/C24H29N7O/c1-15-12-20(4-5-21(15)17-7-9-30(10-8-17)23(25)26)29-22(32)18-3-2-16-6-11-31(24(27)28)14-19(16)13-18/h2-5,7,12-13H,6,8-11,14H2,1H3,(H3,25,26)(H3,27,28)(H,29,32)
• InChIKey: YOXRUYSXXSGLDJ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 135.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 165117950) is 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is [H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3ccc4c(c3)CN(/C(N)=N/[H])CC4)cc2C)CC1.

What is the InChIKey of 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is YOXRUYSXXSGLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-15-12-20(4-5-21(15)17-7-9-30(10-8-17)23(25)26)29-22(32)18-3-2-16-6-11-31(24(27)28)14-19(16)13-18/h2-5,7,12-13H,6,8-11,14H2,1H3,(H3,25,26)(H3,27,28)(H,29,32).

What are the key properties of 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 2.48, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 165117950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).