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

C32H35ClN8O4 — CID 71766815

IUPACN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(-c4cnn(CC(=O)N5CCNCC5)c4)ccnc32)C1
InChIInChI=1S/C32H35ClN8O4/c1-32(2)19-39(20-32)28(43)18-41-29-25(13-26(31(41)45)30(44)36-14-21-3-5-23(33)6-4-21)24(7-8-35-29)22-15-37-40(16-22)17-27(42)38-11-9-34-10-12-38/h3-8,13,15-16,34H,9-12,14,17-20H2,1-2H3,(H,36,44)
InChIKeyFUINWOCDTPVPGA-UHFFFAOYSA-N
MW631.14 g/mol
LogP2.14
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide (PubChem CID 71766815) has the molecular formula C32H35ClN8O4 and a molecular weight of 631.14 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-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-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide
PubChem CID71766815
Molecular FormulaC32H35ClN8O4
Molecular Weight631.14 g/mol
Exact Mass630.25
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(-c4cnn(CC(=O)N5CCNCC5)c4)ccnc32)C1
InChIInChI=1S/C32H35ClN8O4/c1-32(2)19-39(20-32)28(43)18-41-29-25(13-26(31(41)45)30(44)36-14-21-3-5-23(33)6-4-21)24(7-8-35-29)22-15-37-40(16-22)17-27(42)38-11-9-34-10-12-38/h3-8,13,15-16,34H,9-12,14,17-20H2,1-2H3,(H,36,44)
InChIKeyFUINWOCDTPVPGA-UHFFFAOYSA-N
XLogP2.14
TPSA134.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.14
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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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-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-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-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide (CID 71766815) is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-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-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-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-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(-c4cnn(CC(=O)N5CCNCC5)c4)ccnc32)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is FUINWOCDTPVPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O4/c1-32(2)19-39(20-32)28(43)18-41-29-25(13-26(31(41)45)30(44)36-14-21-3-5-23(33)6-4-21)24(7-8-35-29)22-15-37-40(16-22)17-27(42)38-11-9-34-10-12-38/h3-8,13,15-16,34H,9-12,14,17-20H2,1-2H3,(H,36,44).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 631.14 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 71766815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).