(3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide

C30H34N4O2 — CID 41184848

IUPAC(3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CC1=O
InChIInChI=1S/C30H34N4O2/c1-23(25-10-6-3-7-11-25)34-22-26(20-29(34)35)30(36)31-27-12-14-28(15-13-27)33-18-16-32(17-19-33)21-24-8-4-2-5-9-24/h2-15,23,26H,16-22H2,1H3,(H,31,36)/t23-,26+/m1/s1
InChIKeyJTIOCRCOJCVATL-BVAGGSTKSA-N
MW482.63 g/mol
LogP4.56
Rot. Bonds7

About (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide

(3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 41184848) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
PubChem CID41184848
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name(3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CC1=O
InChIInChI=1S/C30H34N4O2/c1-23(25-10-6-3-7-11-25)34-22-26(20-29(34)35)30(36)31-27-12-14-28(15-13-27)33-18-16-32(17-19-33)21-24-8-4-2-5-9-24/h2-15,23,26H,16-22H2,1H3,(H,31,36)/t23-,26+/m1/s1
InChIKeyJTIOCRCOJCVATL-BVAGGSTKSA-N
XLogP4.56
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
4-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]benzoate
CID 9004705
(3R)-5-oxo-N-(4-phenoxyphenyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 124523029
ethyl 4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 84899004
(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 1218744
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821
1-butan-2-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113182232
N-(2-benzylphenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 42916089
(3R)-1-benzyl-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2506973
(3S)-N-(3-methylphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004758
(3S)-N-(2-ethylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8570864

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 41184848) is (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide is C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CC1=O.
What is the InChIKey of (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?
The InChIKey is JTIOCRCOJCVATL-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-23(25-10-6-3-7-11-25)34-22-26(20-29(34)35)30(36)31-27-12-14-28(15-13-27)33-18-16-32(17-19-33)21-24-8-4-2-5-9-24/h2-15,23,26H,16-22H2,1H3,(H,31,36)/t23-,26+/m1/s1.
What are the key properties of (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?
(3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 41184848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).