(3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

C26H34N4O2 — CID 40974935

IUPAC(3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)c(C)c2)CC1
InChIInChI=1S/C26H34N4O2/c1-3-28-13-15-29(16-14-28)23-9-10-24(20(2)17-23)27-26(32)22-18-25(31)30(19-22)12-11-21-7-5-4-6-8-21/h4-10,17,22H,3,11-16,18-19H2,1-2H3,(H,27,32)/t22-/m1/s1
InChIKeyCMQRYJZZXWQQNN-JOCHJYFZSA-N
MW434.58 g/mol
LogP3.17
Rot. Bonds7

About (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

(3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 40974935) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID40974935
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)c(C)c2)CC1
InChIInChI=1S/C26H34N4O2/c1-3-28-13-15-29(16-14-28)23-9-10-24(20(2)17-23)27-26(32)22-18-25(31)30(19-22)12-11-21-7-5-4-6-8-21/h4-10,17,22H,3,11-16,18-19H2,1-2H3,(H,27,32)/t22-/m1/s1
InChIKeyCMQRYJZZXWQQNN-JOCHJYFZSA-N
XLogP3.17
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.17
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-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610358
(3R)-N-(4-bromo-2-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51548209
(3S)-N-(5-fluoro-2-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 2604219
(3S)-N-(2-chloro-4-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 7926641
(3R)-5-oxo-1-(2-phenylethyl)-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922412
(3R)-5-oxo-1-(2-phenylethyl)-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 26085822
(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 38441199
(3S)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51878899
5-oxo-1-(2-phenylethyl)-N-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 42977398
(3R)-N-(2-fluoro-5-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 93250933
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26884243
N-(2-benzylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4820474

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 40974935) is (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is CCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)c(C)c2)CC1.
What is the InChIKey of (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is CMQRYJZZXWQQNN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-3-28-13-15-29(16-14-28)23-9-10-24(20(2)17-23)27-26(32)22-18-25(31)30(19-22)12-11-21-7-5-4-6-8-21/h4-10,17,22H,3,11-16,18-19H2,1-2H3,(H,27,32)/t22-/m1/s1.
What are the key properties of (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
(3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 40974935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).