(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide

C22H30N4O2 — CID 95115735

IUPAC(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C22H30N4O2/c1-17(2)10-11-23-22(28)19-9-6-12-25(16-19)20-13-21(27)26(24-14-20)15-18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19H,6,9-12,15-16H2,1-2H3,(H,23,28)/t19-/m0/s1
InChIKeyMCTJGQKJBZDXIM-IBGZPJMESA-N
MW382.51 g/mol
LogP2.67
Rot. Bonds7

About (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide

(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide (PubChem CID 95115735) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
PubChem CID95115735
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C22H30N4O2/c1-17(2)10-11-23-22(28)19-9-6-12-25(16-19)20-13-21(27)26(24-14-20)15-18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19H,6,9-12,15-16H2,1-2H3,(H,23,28)/t19-/m0/s1
InChIKeyMCTJGQKJBZDXIM-IBGZPJMESA-N
XLogP2.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95115844
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95115799
(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-[(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
2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 95115909
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 53204075
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(2,5-difluorophenyl)methyl]piperidine-3-carboxamide
CID 95115899
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 95115892
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 53204023
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 95115832
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 53204040

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide (CID 95115735) is (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide is CC(C)CCNC(=O)[C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1.
What is the InChIKey of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide?
The InChIKey is MCTJGQKJBZDXIM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17(2)10-11-23-22(28)19-9-6-12-25(16-19)20-13-21(27)26(24-14-20)15-18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19H,6,9-12,15-16H2,1-2H3,(H,23,28)/t19-/m0/s1.
What are the key properties of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide?
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-methylbutyl)piperidine-3-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 2.67, 7 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-(3-methylbutyl)piperidine-3-carboxamide is sourced from PubChem (CID 95115735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).