N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide

C30H34ClN5O — CID 11634934

About N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide

N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide (PubChem CID 11634934) has the molecular formula C30H34ClN5O and a molecular weight of 516.09 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide
• PubChem CID: 11634934
• Molecular Formula: C30H34ClN5O
• Molecular Weight: 516.09 g/mol
• Exact Mass: 515.25
• IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide
• SMILES: Cc1c(-c2ccccc2)nc([C@@H](C(C)C)N(CCCN)C(=O)c2ccc(Cl)nc2)n1Cc1ccccc1
• InChI: InChI=1S/C30H34ClN5O/c1-21(2)28(35(18-10-17-32)30(37)25-15-16-26(31)33-19-25)29-34-27(24-13-8-5-9-14-24)22(3)36(29)20-23-11-6-4-7-12-23/h4-9,11-16,19,21,28H,10,17-18,20,32H2,1-3H3/t28-/m1/s1
• InChIKey: RSBREJSOQHUBFF-MUUNZHRXSA-N
• XLogP: 6.14
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.09
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide?

The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide (CID 11634934) is N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide.

What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide?

The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide is Cc1c(-c2ccccc2)nc([C@@H](C(C)C)N(CCCN)C(=O)c2ccc(Cl)nc2)n1Cc1ccccc1.

What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide?

The InChIKey is RSBREJSOQHUBFF-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34ClN5O/c1-21(2)28(35(18-10-17-32)30(37)25-15-16-26(31)33-19-25)29-34-27(24-13-8-5-9-14-24)22(3)36(29)20-23-11-6-4-7-12-23/h4-9,11-16,19,21,28H,10,17-18,20,32H2,1-3H3/t28-/m1/s1.

What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide?

N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide has a molecular weight of 516.09 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-methyl-4-phenylimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 11634934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).