N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide

C26H25ClN6O4 — CID 118135923

IUPACN-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CCC2CO)cn1
InChIInChI=1S/C26H25ClN6O4/c1-31-13-19(12-30-31)18-8-17-9-22(25(36)29-10-16-2-4-20(27)5-3-16)26(37)33(24(17)28-11-18)14-23(35)32-7-6-21(32)15-34/h2-5,8-9,11-13,21,34H,6-7,10,14-15H2,1H3,(H,29,36)
InChIKeyNKRODNVHWOXALO-UHFFFAOYSA-N
MW520.98 g/mol
LogP1.97
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135923) has the molecular formula C26H25ClN6O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135923
Molecular FormulaC26H25ClN6O4
Molecular Weight520.98 g/mol
Exact Mass520.16
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CCC2CO)cn1
InChIInChI=1S/C26H25ClN6O4/c1-31-13-19(12-30-31)18-8-17-9-22(25(36)29-10-16-2-4-20(27)5-3-16)26(37)33(24(17)28-11-18)14-23(35)32-7-6-21(32)15-34/h2-5,8-9,11-13,21,34H,6-7,10,14-15H2,1H3,(H,29,36)
InChIKeyNKRODNVHWOXALO-UHFFFAOYSA-N
XLogP1.97
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 51.97
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-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135923) is N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide is Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CCC2CO)cn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NKRODNVHWOXALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4/c1-31-13-19(12-30-31)18-8-17-9-22(25(36)29-10-16-2-4-20(27)5-3-16)26(37)33(24(17)28-11-18)14-23(35)32-7-6-21(32)15-34/h2-5,8-9,11-13,21,34H,6-7,10,14-15H2,1H3,(H,29,36).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 520.98 g/mol, XLogP of 1.97, 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-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).