(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide

C25H28N4O2 — CID 95115832

IUPAC(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)c1C
InChIInChI=1S/C25H28N4O2/c1-18-8-6-12-23(19(18)2)27-25(31)21-11-7-13-28(17-21)22-14-24(30)29(26-15-22)16-20-9-4-3-5-10-20/h3-6,8-10,12,14-15,21H,7,11,13,16-17H2,1-2H3,(H,27,31)/t21-/m1/s1
InChIKeyFUPJPKMXXPADEE-OAQYLSRUSA-N
MW416.53 g/mol
LogP3.76
Rot. Bonds5

About (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide

(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 95115832) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
PubChem CID95115832
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)c1C
InChIInChI=1S/C25H28N4O2/c1-18-8-6-12-23(19(18)2)27-25(31)21-11-7-13-28(17-21)22-14-24(30)29(26-15-22)16-20-9-4-3-5-10-20/h3-6,8-10,12,14-15,21H,7,11,13,16-17H2,1-2H3,(H,27,31)/t21-/m1/s1
InChIKeyFUPJPKMXXPADEE-OAQYLSRUSA-N
XLogP3.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 53204040
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 53204034
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 53204023
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95115799
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 95115735
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-methoxyethyl)piperidine-3-carboxamide
CID 95115844
(3R)-1-benzyl-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490945
N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53204022
(3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115739
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 53204140
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 95115892

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide (CID 95115832) is (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)c1C.
What is the InChIKey of (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is FUPJPKMXXPADEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-8-6-12-23(19(18)2)27-25(31)21-11-7-13-28(17-21)22-14-24(30)29(26-15-22)16-20-9-4-3-5-10-20/h3-6,8-10,12,14-15,21H,7,11,13,16-17H2,1-2H3,(H,27,31)/t21-/m1/s1.
What are the key properties of (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 95115832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).