1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide

C25H28N4O3 — CID 112789918

IUPAC1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)N2CCCC2)cc1
InChIInChI=1S/C25H28N4O3/c1-32-21-11-9-20(10-12-21)23(28-15-5-6-16-28)17-26-25(31)22-13-14-24(30)29(27-22)18-19-7-3-2-4-8-19/h2-4,7-14,23H,5-6,15-18H2,1H3,(H,26,31)
InChIKeyPFMFQPZTHJDJCX-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.87
Rot. Bonds8

About 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 112789918) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide
PubChem CID112789918
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)N2CCCC2)cc1
InChIInChI=1S/C25H28N4O3/c1-32-21-11-9-20(10-12-21)23(28-15-5-6-16-28)17-26-25(31)22-13-14-24(30)29(27-22)18-19-7-3-2-4-8-19/h2-4,7-14,23H,5-6,15-18H2,1H3,(H,26,31)
InChIKeyPFMFQPZTHJDJCX-UHFFFAOYSA-N
XLogP2.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
CID 41094898
1-benzyl-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 41088189
1-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 41088187
6-oxo-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]-1-propylpyridazine-3-carboxamide
CID 30333373
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]pyridine-2-carboxamide
CID 46522817
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984976
1-benzyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 32821068
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]quinoline-2-carboxamide
CID 41411203
1-benzyl-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 42161849
2-(4-benzylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43061248
1-(2-methoxyethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide
CID 30522946
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 17016119

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide (CID 112789918) is 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide is COc1ccc(C(CNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)N2CCCC2)cc1.
What is the InChIKey of 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is PFMFQPZTHJDJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-21-11-9-20(10-12-21)23(28-15-5-6-16-28)17-26-25(31)22-13-14-24(30)29(27-22)18-19-7-3-2-4-8-19/h2-4,7-14,23H,5-6,15-18H2,1H3,(H,26,31).
What are the key properties of 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide?
1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 112789918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).