(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide

C26H29ClN4O3 — CID 95069652

IUPAC(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)C1
InChIInChI=1S/C26H29ClN4O3/c1-3-34-23-9-5-4-7-19(23)16-28-26(33)20-8-6-14-30(17-20)24-12-13-25(32)31(29-24)21-11-10-18(2)22(27)15-21/h4-5,7,9-13,15,20H,3,6,8,14,16-17H2,1-2H3,(H,28,33)/t20-/m0/s1
InChIKeyWHFYKKCCKFKOEQ-FQEVSTJZSA-N
MW481.00 g/mol
LogP4.13
Rot. Bonds7

About (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95069652) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID95069652
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)C1
InChIInChI=1S/C26H29ClN4O3/c1-3-34-23-9-5-4-7-19(23)16-28-26(33)20-8-6-14-30(17-20)24-12-13-25(32)31(29-24)21-11-10-18(2)22(27)15-21/h4-5,7,9-13,15,20H,3,6,8,14,16-17H2,1-2H3,(H,28,33)/t20-/m0/s1
InChIKeyWHFYKKCCKFKOEQ-FQEVSTJZSA-N
XLogP4.13
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069616
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95069668
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071206
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53071219
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 95069562
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 53071193
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 53071196
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069781
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071109
(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069394

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide (CID 95069652) is (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide is CCOc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)C1.
What is the InChIKey of (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is WHFYKKCCKFKOEQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-3-34-23-9-5-4-7-19(23)16-28-26(33)20-8-6-14-30(17-20)24-12-13-25(32)31(29-24)21-11-10-18(2)22(27)15-21/h4-5,7,9-13,15,20H,3,6,8,14,16-17H2,1-2H3,(H,28,33)/t20-/m0/s1.
What are the key properties of (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 481.00 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95069652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).