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

C28H32ClN5O3 — CID 118135856

IUPACN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCCCC4)ccnc32)C1
InChIInChI=1S/C28H32ClN5O3/c1-28(2)17-33(18-28)24(35)16-34-25-21(23(10-11-30-25)32-12-4-3-5-13-32)14-22(27(34)37)26(36)31-15-19-6-8-20(29)9-7-19/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,31,36)
InChIKeyLLJLEWUOEKGWMO-UHFFFAOYSA-N
MW522.05 g/mol
LogP3.84
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide (PubChem CID 118135856) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide
PubChem CID118135856
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCCCC4)ccnc32)C1
InChIInChI=1S/C28H32ClN5O3/c1-28(2)17-33(18-28)24(35)16-34-25-21(23(10-11-30-25)32-12-4-3-5-13-32)14-22(27(34)37)26(36)31-15-19-6-8-20(29)9-7-19/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,31,36)
InChIKeyLLJLEWUOEKGWMO-UHFFFAOYSA-N
XLogP3.84
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide (CID 118135856) is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCCCC4)ccnc32)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide?
The InChIKey is LLJLEWUOEKGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-28(2)17-33(18-28)24(35)16-34-25-21(23(10-11-30-25)32-12-4-3-5-13-32)14-22(27(34)37)26(36)31-15-19-6-8-20(29)9-7-19/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,31,36).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).