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

C27H34ClN5O5 — CID 118135932

IUPACN-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOCCNc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N(C)CC(C)(C)CO)c2n1
InChIInChI=1S/C27H34ClN5O5/c1-27(2,17-34)16-32(3)23(35)15-33-24-19(7-10-22(31-24)29-11-12-38-4)13-21(26(33)37)25(36)30-14-18-5-8-20(28)9-6-18/h5-10,13,34H,11-12,14-17H2,1-4H3,(H,29,31)(H,30,36)
InChIKeyNTJGUFQIXZCIHD-UHFFFAOYSA-N
MW544.05 g/mol
LogP2.52
Rot. Bonds12

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

N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135932) has the molecular formula C27H34ClN5O5 and a molecular weight of 544.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135932
Molecular FormulaC27H34ClN5O5
Molecular Weight544.05 g/mol
Exact Mass543.22
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOCCNc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N(C)CC(C)(C)CO)c2n1
InChIInChI=1S/C27H34ClN5O5/c1-27(2,17-34)16-32(3)23(35)15-33-24-19(7-10-22(31-24)29-11-12-38-4)13-21(26(33)37)25(36)30-14-18-5-8-20(28)9-6-18/h5-10,13,34H,11-12,14-17H2,1-4H3,(H,29,31)(H,30,36)
InChIKeyNTJGUFQIXZCIHD-UHFFFAOYSA-N
XLogP2.52
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-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-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135932) is N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-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-(2-methoxyethylamino)-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-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide is COCCNc1ccc2cc(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-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NTJGUFQIXZCIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O5/c1-27(2,17-34)16-32(3)23(35)15-33-24-19(7-10-22(31-24)29-11-12-38-4)13-21(26(33)37)25(36)30-14-18-5-8-20(28)9-6-18/h5-10,13,34H,11-12,14-17H2,1-4H3,(H,29,31)(H,30,36).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 544.05 g/mol, XLogP of 2.52, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-methoxyethylamino)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).