(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C25H28N4O2 — CID 95115799

IUPAC(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)cc1
InChIInChI=1S/C25H28N4O2/c1-19-9-11-20(12-10-19)15-26-25(31)22-8-5-13-28(18-22)23-14-24(30)29(27-16-23)17-21-6-3-2-4-7-21/h2-4,6-7,9-12,14,16,22H,5,8,13,15,17-18H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeyZXNAXZKWFINZOS-QFIPXVFZSA-N
MW416.53 g/mol
LogP3.13
Rot. Bonds6

About (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95115799) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID95115799
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)cc1
InChIInChI=1S/C25H28N4O2/c1-19-9-11-20(12-10-19)15-26-25(31)22-8-5-13-28(18-22)23-14-24(30)29(27-16-23)17-21-6-3-2-4-7-21/h2-4,6-7,9-12,14,16,22H,5,8,13,15,17-18H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeyZXNAXZKWFINZOS-QFIPXVFZSA-N
XLogP3.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 53204140
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95116015
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 95115892
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 95115735
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 53204075
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 53204040
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95115844
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(2,5-difluorophenyl)methyl]piperidine-3-carboxamide
CID 95115899
2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 95115909
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 95115832
(3R)-N-[2-[benzyl(ethyl)amino]ethyl]-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115958
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 53204023

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 95115799) is (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)cc1.
What is the InChIKey of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ZXNAXZKWFINZOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-19-9-11-20(12-10-19)15-26-25(31)22-8-5-13-28(18-22)23-14-24(30)29(27-16-23)17-21-6-3-2-4-7-21/h2-4,6-7,9-12,14,16,22H,5,8,13,15,17-18H2,1H3,(H,26,31)/t22-/m0/s1.
What are the key properties of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95115799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).