(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide

C25H32N4O — CID 93055908

IUPAC(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1cccc(-c2ccc(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nn2)c1
InChIInChI=1S/C25H32N4O/c1-19-7-5-10-21(17-19)23-12-13-24(28-27-23)29-16-6-11-22(18-29)25(30)26-15-14-20-8-3-2-4-9-20/h5,7-8,10,12-13,17,22H,2-4,6,9,11,14-16,18H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyKBDLIKBLAJZMAC-QFIPXVFZSA-N
MW404.56 g/mol
LogP4.68
Rot. Bonds6

About (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 93055908) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID93055908
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1cccc(-c2ccc(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nn2)c1
InChIInChI=1S/C25H32N4O/c1-19-7-5-10-21(17-19)23-12-13-24(28-27-23)29-16-6-11-22(18-29)25(30)26-15-14-20-8-3-2-4-9-20/h5,7-8,10,12-13,17,22H,2-4,6,9,11,14-16,18H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyKBDLIKBLAJZMAC-QFIPXVFZSA-N
XLogP4.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-butyl-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055886
(3S)-N-[(4-methylphenyl)methyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93056001
N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 51691216
N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025322
1-[6-(3-methylphenyl)pyridazin-3-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 53025138
N-[2-(cyclohexen-1-yl)ethyl]-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 46375075
(3S)-1-[6-(3-methylphenyl)pyridazin-3-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 93055910
N-(3,4-dimethoxyphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025140
(3R)-N-(4-bromo-3-methylphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055955
N-butyl-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53056953
N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107081
1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53056955

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide (CID 93055908) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide is Cc1cccc(-c2ccc(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nn2)c1.
What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is KBDLIKBLAJZMAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N4O/c1-19-7-5-10-21(17-19)23-12-13-24(28-27-23)29-16-6-11-22(18-29)25(30)26-15-14-20-8-3-2-4-9-20/h5,7-8,10,12-13,17,22H,2-4,6,9,11,14-16,18H2,1H3,(H,26,30)/t22-/m0/s1.
What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93055908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).