(2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide

C27H30N4O2 — CID 163411096

IUPAC(2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2C(C3=C=CC(C)C=C3)CC[C@H]2C(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C27H30N4O2/c1-19-6-10-21(11-7-19)24-14-15-25(26(32)29-18-16-22-5-3-4-17-28-22)31(24)27(33)30-23-12-8-20(2)9-13-23/h3-10,12-13,17,19,24-25H,14-16,18H2,1-2H3,(H,29,32)(H,30,33)/t19?,24?,25-/m0/s1
InChIKeyAAOHCNNIAQNIOK-GATLKJJBSA-N
MW442.56 g/mol
LogP4.40
Rot. Bonds6

About (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide

(2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 163411096) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID163411096
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2C(C3=C=CC(C)C=C3)CC[C@H]2C(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C27H30N4O2/c1-19-6-10-21(11-7-19)24-14-15-25(26(32)29-18-16-22-5-3-4-17-28-22)31(24)27(33)30-23-12-8-20(2)9-13-23/h3-10,12-13,17,19,24-25H,14-16,18H2,1-2H3,(H,29,32)(H,30,33)/t19?,24?,25-/m0/s1
InChIKeyAAOHCNNIAQNIOK-GATLKJJBSA-N
XLogP4.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide with MolForge

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Related Compounds

(2S)-1-N-(4-methylphenyl)-5-phenyl-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide
CID 11464529
1-(4-methylphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 770306
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
1-N-phenyl-3-N-(2-pyridin-2-ylethyl)piperidine-1,3-dicarboxamide
CID 51250780
N-(4-methylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184500
N-(2-pyridin-2-ylethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
CID 126830265
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide
CID 134085273
3-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42744624
4-(cyclopentanecarbonyl)-8-methyl-N-(2-pyridin-2-ylethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 42882206
cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631
(1S)-3-methyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 178156221

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide (CID 163411096) is (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide is Cc1ccc(NC(=O)N2C(C3=C=CC(C)C=C3)CC[C@H]2C(=O)NCCc2ccccn2)cc1.
What is the InChIKey of (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is AAOHCNNIAQNIOK-GATLKJJBSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-6-10-21(11-7-19)24-14-15-25(26(32)29-18-16-22-5-3-4-17-28-22)31(24)27(33)30-23-12-8-20(2)9-13-23/h3-10,12-13,17,19,24-25H,14-16,18H2,1-2H3,(H,29,32)(H,30,33)/t19?,24?,25-/m0/s1.
What are the key properties of (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide?
(2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-methylcyclohexa-1,2,5-trien-1-yl)-1-N-(4-methylphenyl)-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 163411096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).