(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide

C24H24N4O4 — CID 30866144

IUPAC(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCOc1ccc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccc5c(c4)OCO5)C3)nn2)cc1
InChIInChI=1S/C24H24N4O4/c1-30-19-7-4-16(5-8-19)20-9-11-23(27-26-20)28-12-2-3-17(14-28)24(29)25-18-6-10-21-22(13-18)32-15-31-21/h4-11,13,17H,2-3,12,14-15H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyOJTYCTPXPCPUBL-KRWDZBQOSA-N
MW432.48 g/mol
LogP3.74
Rot. Bonds5

About (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 30866144) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID30866144
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCOc1ccc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccc5c(c4)OCO5)C3)nn2)cc1
InChIInChI=1S/C24H24N4O4/c1-30-19-7-4-16(5-8-19)20-9-11-23(27-26-20)28-12-2-3-17(14-28)24(29)25-18-6-10-21-22(13-18)32-15-31-21/h4-11,13,17H,2-3,12,14-15H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyOJTYCTPXPCPUBL-KRWDZBQOSA-N
XLogP3.74
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055762
(3S)-N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055834
methyl 1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxylate
CID 108773382
1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992554
N-(3,4-dimethoxyphenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519727
N-benzhydryl-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070397
N-pyridin-4-yl-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070781
N-(3,4-dimethoxyphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025140
N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025290
1-[6-(4-methylphenyl)pyridazin-3-yl]-N-phenylpiperidine-3-carboxamide
CID 53025060
N-[4-(dimethylamino)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519788
(3S)-N-(3-acetamidophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866093

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide (CID 30866144) is (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide is COc1ccc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccc5c(c4)OCO5)C3)nn2)cc1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is OJTYCTPXPCPUBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-30-19-7-4-16(5-8-19)20-9-11-23(27-26-20)28-12-2-3-17(14-28)24(29)25-18-6-10-21-22(13-18)32-15-31-21/h4-11,13,17H,2-3,12,14-15H2,1H3,(H,25,29)/t17-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 30866144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).