3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one

C34H32N4O2 — CID 43995937

IUPAC3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
SMILESCc1ccc(Cn2c(=O)c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc3cccnc32)cc1
InChIInChI=1S/C34H32N4O2/c1-25-14-16-26(17-15-25)24-38-32-29(13-8-18-35-32)23-30(34(38)40)33(39)37-21-19-36(20-22-37)31(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-18,23,31H,19-22,24H2,1H3
InChIKeyVKSUAQVSRKKCBS-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.30
Rot. Bonds6

About 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one

3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one (PubChem CID 43995937) has the molecular formula C34H32N4O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
PubChem CID43995937
Molecular FormulaC34H32N4O2
Molecular Weight528.66 g/mol
Exact Mass528.25
IUPAC Name3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
SMILESCc1ccc(Cn2c(=O)c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc3cccnc32)cc1
InChIInChI=1S/C34H32N4O2/c1-25-14-16-26(17-15-25)24-38-32-29(13-8-18-35-32)23-30(34(38)40)33(39)37-21-19-36(20-22-37)31(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-18,23,31H,19-22,24H2,1H3
InChIKeyVKSUAQVSRKKCBS-UHFFFAOYSA-N
XLogP5.30
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepane-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 7620362
3-(4-ethylpiperazin-4-ium-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 7620392
methyl 1-[1-[(4-methylphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonyl]piperidine-4-carboxylate
CID 7620374
1-[(4-methylphenyl)methyl]-3-[(3R)-3-methylpiperidine-1-carbonyl]-1,8-naphthyridin-2-one
CID 7620369
3-(2,6-dimethylmorpholine-4-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 43995935
3-(azepane-1-carbonyl)-1-[(4-fluorophenyl)methyl]-1,8-naphthyridin-2-one
CID 7620629
N-benzyl-1-[(4-methylphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620472
1-[(4-chlorophenyl)methyl]-3-(4-ethylpiperazin-4-ium-1-carbonyl)-1,8-naphthyridin-2-one
CID 7621132
1-[(4-methylphenyl)methyl]-2-oxo-N,N-di(propan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 7620348
3-(2-methyl-2,3-dihydroindole-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 43995972
3-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 7620373
1-[(4-methylphenyl)methyl]-2-oxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-1,8-naphthyridine-3-carboxamide
CID 43996027

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one?
The IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one (CID 43995937) is 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one?
The canonical SMILES for 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one is Cc1ccc(Cn2c(=O)c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc3cccnc32)cc1.
What is the InChIKey of 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one?
The InChIKey is VKSUAQVSRKKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2/c1-25-14-16-26(17-15-25)24-38-32-29(13-8-18-35-32)23-30(34(38)40)33(39)37-21-19-36(20-22-37)31(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-18,23,31H,19-22,24H2,1H3.
What are the key properties of 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one?
3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one has a molecular weight of 528.66 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one is sourced from PubChem (CID 43995937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).