3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide

C29H30N4O3 — CID 41094898

IUPAC3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCCC2)cc1
InChIInChI=1S/C29H30N4O3/c1-36-23-15-13-22(14-16-23)26(32-17-7-8-18-32)19-30-28(34)27-24-11-5-6-12-25(24)29(35)33(31-27)20-21-9-3-2-4-10-21/h2-6,9-16,26H,7-8,17-20H2,1H3,(H,30,34)/t26-/m0/s1
InChIKeyXLAXXRHUMXGWGI-SANMLTNESA-N
MW482.58 g/mol
LogP4.02
Rot. Bonds8

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

3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 41094898) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
PubChem CID41094898
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCCC2)cc1
InChIInChI=1S/C29H30N4O3/c1-36-23-15-13-22(14-16-23)26(32-17-7-8-18-32)19-30-28(34)27-24-11-5-6-12-25(24)29(35)33(31-27)20-21-9-3-2-4-10-21/h2-6,9-16,26H,7-8,17-20H2,1H3,(H,30,34)/t26-/m0/s1
InChIKeyXLAXXRHUMXGWGI-SANMLTNESA-N
XLogP4.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxopyridazine-3-carboxamide
CID 112789918
3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide
CID 31085409
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
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984976
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide;hydrochloride
CID 52985345
2-(4-benzylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43061248
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]pyridine-2-carboxamide
CID 46522817
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 25441604
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 31141116
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide;hydrochloride
CID 52984979

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide (CID 41094898) is 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide is COc1ccc([C@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCCC2)cc1.
What is the InChIKey of 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is XLAXXRHUMXGWGI-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N4O3/c1-36-23-15-13-22(14-16-23)26(32-17-7-8-18-32)19-30-28(34)27-24-11-5-6-12-25(24)29(35)33(31-27)20-21-9-3-2-4-10-21/h2-6,9-16,26H,7-8,17-20H2,1H3,(H,30,34)/t26-/m0/s1.
What are the key properties of 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 41094898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).