(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide

C26H30N4O4 — CID 95116015

IUPAC(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)cc1OC
InChIInChI=1S/C26H30N4O4/c1-33-23-11-10-20(13-24(23)34-2)15-27-26(32)21-9-6-12-29(18-21)22-14-25(31)30(28-16-22)17-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16,21H,6,9,12,15,17-18H2,1-2H3,(H,27,32)/t21-/m0/s1
InChIKeyFIESKYPJACLCPI-NRFANRHFSA-N
MW462.55 g/mol
LogP2.84
Rot. Bonds8

About (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95116015) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID95116015
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)cc1OC
InChIInChI=1S/C26H30N4O4/c1-33-23-11-10-20(13-24(23)34-2)15-27-26(32)21-9-6-12-29(18-21)22-14-25(31)30(28-16-22)17-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16,21H,6,9,12,15,17-18H2,1-2H3,(H,27,32)/t21-/m0/s1
InChIKeyFIESKYPJACLCPI-NRFANRHFSA-N
XLogP2.84
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95115799
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 53204140
(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-(3-methylbutyl)piperidine-3-carboxamide
CID 95115735
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(2,5-difluorophenyl)methyl]piperidine-3-carboxamide
CID 95115899
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 53204075
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 95115892
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 53202280
(3R)-N-[2-[benzyl(ethyl)amino]ethyl]-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115958
2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 95115909
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 53204023
(3R)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 95115832

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide (CID 95116015) is (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)cc1OC.
What is the InChIKey of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is FIESKYPJACLCPI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-33-23-11-10-20(13-24(23)34-2)15-27-26(32)21-9-6-12-29(18-21)22-14-25(31)30(28-16-22)17-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16,21H,6,9,12,15,17-18H2,1-2H3,(H,27,32)/t21-/m0/s1.
What are the key properties of (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95116015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).