4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C36H50N6O4 — CID 123898453

About 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123898453) has the molecular formula C36H50N6O4 and a molecular weight of 630.83 g/mol. Its IUPAC name is 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 123898453
• Molecular Formula: C36H50N6O4
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.39
• IUPAC Name: 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: [H]/N=C(\N)N1CCC2(CC1)CC(C(=O)N1CCc3c(cccc3N(CC)CCC(C)CCC)C1C(=O)Nc1ccc(C(=O)O)cc1)C2
• InChI: InChI=1S/C36H50N6O4/c1-4-7-24(3)14-18-40(5-2)30-9-6-8-29-28(30)15-19-42(31(29)32(43)39-27-12-10-25(11-13-27)34(45)46)33(44)26-22-36(23-26)16-20-41(21-17-36)35(37)38/h6,8-13,24,26,31H,4-5,7,14-23H2,1-3H3,(H3,37,38)(H,39,43)(H,45,46)
• InChIKey: NTPSTIYEQAEERI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 123898453) is 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is [H]/N=C(\N)N1CCC2(CC1)CC(C(=O)N1CCc3c(cccc3N(CC)CCC(C)CCC)C1C(=O)Nc1ccc(C(=O)O)cc1)C2.

What is the InChIKey of 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is NTPSTIYEQAEERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O4/c1-4-7-24(3)14-18-40(5-2)30-9-6-8-29-28(30)15-19-42(31(29)32(43)39-27-12-10-25(11-13-27)34(45)46)33(44)26-22-36(23-26)16-20-41(21-17-36)35(37)38/h6,8-13,24,26,31H,4-5,7,14-23H2,1-3H3,(H3,37,38)(H,39,43)(H,45,46).

What are the key properties of 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 630.83 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123898453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).