N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide

C25H30ClN5O4 — CID 118135936

About N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135936) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 118135936
• Molecular Formula: C25H30ClN5O4
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CNc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N(C)CC(C)(C)CO)c2n1
• InChI: InChI=1S/C25H30ClN5O4/c1-25(2,15-32)14-30(4)21(33)13-31-22-17(7-10-20(27-3)29-22)11-19(24(31)35)23(34)28-12-16-5-8-18(26)9-6-16/h5-11,32H,12-15H2,1-4H3,(H,27,29)(H,28,34)
• InChIKey: VUDWBDYRYZQUNY-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135936) is N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide is CNc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N(C)CC(C)(C)CO)c2n1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is VUDWBDYRYZQUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-25(2,15-32)14-30(4)21(33)13-31-22-17(7-10-20(27-3)29-22)11-19(24(31)35)23(34)28-12-16-5-8-18(26)9-6-16/h5-11,32H,12-15H2,1-4H3,(H,27,29)(H,28,34).

What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide?

N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 500.00 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(methylamino)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).