6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide

C31H34N8O7 — CID 135131997

About 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide

6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide (PubChem CID 135131997) has the molecular formula C31H34N8O7 and a molecular weight of 630.66 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide
• PubChem CID: 135131997
• Molecular Formula: C31H34N8O7
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.26
• IUPAC Name: 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OCc4ccccc4)n3)c(OCCCN)n2)c(OCCCN)n1
• InChI: InChI=1S/C31H34N8O7/c1-20-9-10-24(29(34-20)44-17-5-15-32)35-27(40)22-11-12-25(30(37-22)45-18-6-16-33)36-28(41)23-13-14-26(39(42)43)31(38-23)46-19-21-7-3-2-4-8-21/h2-4,7-14H,5-6,15-19,32-33H2,1H3,(H,35,40)(H,36,41)
• InChIKey: QEPQGNYMMVJUEG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 219.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide?

The IUPAC name of 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide (CID 135131997) is 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide.

What is the SMILES notation for 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide?

The canonical SMILES for 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide is Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OCc4ccccc4)n3)c(OCCCN)n2)c(OCCCN)n1.

What is the InChIKey of 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide?

The InChIKey is QEPQGNYMMVJUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O7/c1-20-9-10-24(29(34-20)44-17-5-15-32)35-27(40)22-11-12-25(30(37-22)45-18-6-16-33)36-28(41)23-13-14-26(39(42)43)31(38-23)46-19-21-7-3-2-4-8-21/h2-4,7-14H,5-6,15-19,32-33H2,1H3,(H,35,40)(H,36,41).

What are the key properties of 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide?

6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide has a molecular weight of 630.66 g/mol, XLogP of 3.63, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopropoxy)-N-[2-(3-aminopropoxy)-6-methyl-3-pyridinyl]-5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 135131997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).