(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

C27H36N4O2 — CID 38441199

IUPAC(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)c1
InChIInChI=1S/C27H36N4O2/c1-22-7-5-10-25(19-22)30-17-15-29(16-18-30)13-6-12-28-27(33)24-20-26(32)31(21-24)14-11-23-8-3-2-4-9-23/h2-5,7-10,19,24H,6,11-18,20-21H2,1H3,(H,28,33)/t24-/m0/s1
InChIKeyDYFJBTJOEWPTLV-DEOSSOPVSA-N
MW448.61 g/mol
LogP2.71
Rot. Bonds9

About (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 38441199) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID38441199
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)c1
InChIInChI=1S/C27H36N4O2/c1-22-7-5-10-25(19-22)30-17-15-29(16-18-30)13-6-12-28-27(33)24-20-26(32)31(21-24)14-11-23-8-3-2-4-9-23/h2-5,7-10,19,24H,6,11-18,20-21H2,1H3,(H,28,33)/t24-/m0/s1
InChIKeyDYFJBTJOEWPTLV-DEOSSOPVSA-N
XLogP2.71
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 6624412
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
(3S)-5-oxo-1-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 94115136
(3R)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 40974935
1-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
CID 42957664
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
(3R)-1-(2-methylpropyl)-5-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 51940146
5-oxo-N-pentyl-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185311
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113184516
1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide
CID 42959855
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
5-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51187065

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 38441199) is (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)c1.
What is the InChIKey of (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is DYFJBTJOEWPTLV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-22-7-5-10-25(19-22)30-17-15-29(16-18-30)13-6-12-28-27(33)24-20-26(32)31(21-24)14-11-23-8-3-2-4-9-23/h2-5,7-10,19,24H,6,11-18,20-21H2,1H3,(H,28,33)/t24-/m0/s1.
What are the key properties of (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 38441199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).