2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C30H40N6O3 — CID 91395632

About 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide

2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 91395632) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 91395632
• Molecular Formula: C30H40N6O3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.32
• IUPAC Name: 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CCN1CCCC1CNC(=O)CCCCc1ccc(Cc2ccc3c(=O)c(C(N)=O)c(N)n(CC)c3n2)cc1
• InChI: InChI=1S/C30H40N6O3/c1-3-35-17-7-9-23(35)19-33-25(37)10-6-5-8-20-11-13-21(14-12-20)18-22-15-16-24-27(38)26(29(32)39)28(31)36(4-2)30(24)34-22/h11-16,23H,3-10,17-19,31H2,1-2H3,(H2,32,39)(H,33,37)
• InChIKey: SUISHKPLUCEHQG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 136.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 91395632) is 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CCN1CCCC1CNC(=O)CCCCc1ccc(Cc2ccc3c(=O)c(C(N)=O)c(N)n(CC)c3n2)cc1.

What is the InChIKey of 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is SUISHKPLUCEHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-3-35-17-7-9-23(35)19-33-25(37)10-6-5-8-20-11-13-21(14-12-20)18-22-15-16-24-27(38)26(29(32)39)28(31)36(4-2)30(24)34-22/h11-16,23H,3-10,17-19,31H2,1-2H3,(H2,32,39)(H,33,37).

What are the key properties of 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-ethyl-7-[[4-[5-[(1-ethylpyrrolidin-2-yl)methylamino]-5-oxopentyl]phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 91395632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).