N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide

C28H30ClN7O3 — CID 118135903

IUPACN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCc1cc(Nc2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(C)(C)C2)n(C)n1
InChIInChI=1S/C28H30ClN7O3/c1-17-9-23(34(4)33-17)32-21-10-19-11-22(26(38)31-12-18-5-7-20(29)8-6-18)27(39)36(25(19)30-13-21)14-24(37)35-15-28(2,3)16-35/h5-11,13,32H,12,14-16H2,1-4H3,(H,31,38)
InChIKeyIHABGQQWCYOHPJ-UHFFFAOYSA-N
MW548.05 g/mol
LogP3.63
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135903) has the molecular formula C28H30ClN7O3 and a molecular weight of 548.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135903
Molecular FormulaC28H30ClN7O3
Molecular Weight548.05 g/mol
Exact Mass547.21
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCc1cc(Nc2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(C)(C)C2)n(C)n1
InChIInChI=1S/C28H30ClN7O3/c1-17-9-23(34(4)33-17)32-21-10-19-11-22(26(38)31-12-18-5-7-20(29)8-6-18)27(39)36(25(19)30-13-21)14-24(37)35-15-28(2,3)16-35/h5-11,13,32H,12,14-16H2,1-4H3,(H,31,38)
InChIKeyIHABGQQWCYOHPJ-UHFFFAOYSA-N
XLogP3.63
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.05
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135903) is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide is Cc1cc(Nc2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(C)(C)C2)n(C)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is IHABGQQWCYOHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O3/c1-17-9-23(34(4)33-17)32-21-10-19-11-22(26(38)31-12-18-5-7-20(29)8-6-18)27(39)36(25(19)30-13-21)14-24(37)35-15-28(2,3)16-35/h5-11,13,32H,12,14-16H2,1-4H3,(H,31,38).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 548.05 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).