(3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide

C24H24N4O4 — CID 95115739

IUPAC(3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C24H24N4O4/c29-23-12-20(13-25-28(23)14-17-5-2-1-3-6-17)27-10-4-7-18(15-27)24(30)26-19-8-9-21-22(11-19)32-16-31-21/h1-3,5-6,8-9,11-13,18H,4,7,10,14-16H2,(H,26,30)/t18-/m1/s1
InChIKeyYTXMLPFSMSVRTJ-GOSISDBHSA-N
MW432.48 g/mol
LogP2.88
Rot. Bonds5

About (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide (PubChem CID 95115739) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
PubChem CID95115739
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C24H24N4O4/c29-23-12-20(13-25-28(23)14-17-5-2-1-3-6-17)27-10-4-7-18(15-27)24(30)26-19-8-9-21-22(11-19)32-16-31-21/h1-3,5-6,8-9,11-13,18H,4,7,10,14-16H2,(H,26,30)/t18-/m1/s1
InChIKeyYTXMLPFSMSVRTJ-GOSISDBHSA-N
XLogP2.88
TPSA85.69 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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53204022
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 53204023
2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 95115909
(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
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 53204034
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-methylbutyl)piperidine-3-carboxamide
CID 95115735
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 53204075
2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
CID 95116029
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide (CID 95115739) is (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The InChIKey is YTXMLPFSMSVRTJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N4O4/c29-23-12-20(13-25-28(23)14-17-5-2-1-3-6-17)27-10-4-7-18(15-27)24(30)26-19-8-9-21-22(11-19)32-16-31-21/h1-3,5-6,8-9,11-13,18H,4,7,10,14-16H2,(H,26,30)/t18-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
(3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-yl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95115739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).