cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate

C27H39N7O4 — CID 154949098

About cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate

cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate (PubChem CID 154949098) has the molecular formula C27H39N7O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
• PubChem CID: 154949098
• Molecular Formula: C27H39N7O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.31
• IUPAC Name: cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(CN)cc(OC)c2n1CCCNC(=O)OC1CCCCCC1
• InChI: InChI=1S/C27H39N7O4/c1-4-34-22(14-18(2)32-34)25(35)31-26-30-21-15-19(17-28)16-23(37-3)24(21)33(26)13-9-12-29-27(36)38-20-10-7-5-6-8-11-20/h14-16,20H,4-13,17,28H2,1-3H3,(H,29,36)(H,30,31,35)
• InChIKey: KIJHCUCMCMFRAH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate?

The IUPAC name of cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate (CID 154949098) is cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate.

What is the SMILES notation for cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate?

The canonical SMILES for cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(CN)cc(OC)c2n1CCCNC(=O)OC1CCCCCC1.

What is the InChIKey of cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate?

The InChIKey is KIJHCUCMCMFRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O4/c1-4-34-22(14-18(2)32-34)25(35)31-26-30-21-15-19(17-28)16-23(37-3)24(21)33(26)13-9-12-29-27(36)38-20-10-7-5-6-8-11-20/h14-16,20H,4-13,17,28H2,1-3H3,(H,29,36)(H,30,31,35).

What are the key properties of cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate?

cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate has a molecular weight of 525.65 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 154949098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).