(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride

C30H35ClN4O3 — CID 159500587

IUPAC(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(-c5ccccc5)cc4)CC3)C2)ccc1O.Cl
InChIInChI=1S/C30H34N4O3.ClH/c1-22-19-26(9-12-28(22)35)31-30(37)25-13-14-32(20-25)21-29(36)34-17-15-33(16-18-34)27-10-7-24(8-11-27)23-5-3-2-4-6-23;/h2-12,19,25,35H,13-18,20-21H2,1H3,(H,31,37);1H/t25-;/m1./s1
InChIKeyNGTAMNZRLVUNNJ-VQIWEWKSSA-N
MW535.09 g/mol
LogP4.40
Rot. Bonds6

About (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride

(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 159500587) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID159500587
Molecular FormulaC30H35ClN4O3
Molecular Weight535.09 g/mol
Exact Mass534.24
IUPAC Name(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(-c5ccccc5)cc4)CC3)C2)ccc1O.Cl
InChIInChI=1S/C30H34N4O3.ClH/c1-22-19-26(9-12-28(22)35)31-30(37)25-13-14-32(20-25)21-29(36)34-17-15-33(16-18-34)27-10-7-24(8-11-27)23-5-3-2-4-6-23;/h2-12,19,25,35H,13-18,20-21H2,1H3,(H,31,37);1H/t25-;/m1./s1
InChIKeyNGTAMNZRLVUNNJ-VQIWEWKSSA-N
XLogP4.40
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 70216240
(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 58985201
(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 118721299
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985189
(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985307
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 24996695
(3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 58985161
N-(4-hydroxyphenyl)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 58985273
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 24866313
(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 58985278
1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 90761814
1-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24568541

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride (CID 159500587) is (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride is Cc1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(-c5ccccc5)cc4)CC3)C2)ccc1O.Cl.
What is the InChIKey of (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is NGTAMNZRLVUNNJ-VQIWEWKSSA-N. The full InChI is InChI=1S/C30H34N4O3.ClH/c1-22-19-26(9-12-28(22)35)31-30(37)25-13-14-32(20-25)21-29(36)34-17-15-33(16-18-34)27-10-7-24(8-11-27)23-5-3-2-4-6-23;/h2-12,19,25,35H,13-18,20-21H2,1H3,(H,31,37);1H/t25-;/m1./s1.
What are the key properties of (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride?
(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 535.09 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 159500587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).