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

C27H32ClN5O4 — CID 118135933

IUPACN-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(NC3CC3)nc21
InChIInChI=1S/C27H32ClN5O4/c1-27(2,16-34)15-32(3)23(35)14-33-24-18(6-11-22(31-24)30-20-9-10-20)12-21(26(33)37)25(36)29-13-17-4-7-19(28)8-5-17/h4-8,11-12,20,34H,9-10,13-16H2,1-3H3,(H,29,36)(H,30,31)
InChIKeyAVKWDUQKWIRMPM-UHFFFAOYSA-N
MW526.04 g/mol
LogP3.03
Rot. Bonds10

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

N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135933) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135933
Molecular FormulaC27H32ClN5O4
Molecular Weight526.04 g/mol
Exact Mass525.21
IUPAC NameN-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(NC3CC3)nc21
InChIInChI=1S/C27H32ClN5O4/c1-27(2,16-34)15-32(3)23(35)14-33-24-18(6-11-22(31-24)30-20-9-10-20)12-21(26(33)37)25(36)29-13-17-4-7-19(28)8-5-17/h4-8,11-12,20,34H,9-10,13-16H2,1-3H3,(H,29,36)(H,30,31)
InChIKeyAVKWDUQKWIRMPM-UHFFFAOYSA-N
XLogP3.03
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135933) is N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(NC3CC3)nc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is AVKWDUQKWIRMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-27(2,16-34)15-32(3)23(35)14-33-24-18(6-11-22(31-24)30-20-9-10-20)12-21(26(33)37)25(36)29-13-17-4-7-19(28)8-5-17/h4-8,11-12,20,34H,9-10,13-16H2,1-3H3,(H,29,36)(H,30,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).