(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide

C23H23N5O4 — CID 30354623

IUPAC(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(N2CCC[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)nn1
InChIInChI=1S/C23H23N5O4/c1-32-21-10-3-2-9-19(21)20-11-12-22(26-25-20)27-13-5-6-16(15-27)23(29)24-17-7-4-8-18(14-17)28(30)31/h2-4,7-12,14,16H,5-6,13,15H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyGJIWHWHSGJQQFS-INIZCTEOSA-N
MW433.47 g/mol
LogP3.92
Rot. Bonds6

About (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide

(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide (PubChem CID 30354623) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide
PubChem CID30354623
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(N2CCC[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)nn1
InChIInChI=1S/C23H23N5O4/c1-32-21-10-3-2-9-19(21)20-11-12-22(26-25-20)27-13-5-6-16(15-27)23(29)24-17-7-4-8-18(14-17)28(30)31/h2-4,7-12,14,16H,5-6,13,15H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyGJIWHWHSGJQQFS-INIZCTEOSA-N
XLogP3.92
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070559
N-(5-chloro-2-methoxyphenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070569
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 121070532
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-1H-pyridazin-3-yl)phenyl]piperidine-3-carboxamide
CID 71805015
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide
CID 121071300
N-(2-methoxyphenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070660
N-(3,4-dimethoxyphenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363123
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
N-(2-methoxy-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118520
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 175426048
N-(3,4-dimethoxyphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025140
[(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 95552211

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide (CID 30354623) is (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide is COc1ccccc1-c1ccc(N2CCC[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)nn1.
What is the InChIKey of (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is GJIWHWHSGJQQFS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-32-21-10-3-2-9-19(21)20-11-12-22(26-25-20)27-13-5-6-16(15-27)23(29)24-17-7-4-8-18(14-17)28(30)31/h2-4,7-12,14,16H,5-6,13,15H2,1H3,(H,24,29)/t16-/m0/s1.
What are the key properties of (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide?
(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 30354623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).