(2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one

C47H64ClN5O4 — CID 177340531

About (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one

(2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one (PubChem CID 177340531) has the molecular formula C47H64ClN5O4 and a molecular weight of 798.51 g/mol. Its IUPAC name is (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one
• PubChem CID: 177340531
• Molecular Formula: C47H64ClN5O4
• Molecular Weight: 798.51 g/mol
• Exact Mass: 797.46
• IUPAC Name: (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one
• SMILES: C/C=C1\N(C)C=C(C(=O)Nc2cccc(-c3cccc(-c4cc5c(c(OC)n4)C(C)CC5)c3Cl)c2CC)C(=O)N1C.CC.CCC(C)CCC1(CC)CCC(=O)N1
• InChI: InChI=1S/C33H35ClN4O3.C12H23NO.C2H6/c1-7-21-22(11-10-14-26(21)35-31(39)25-18-37(4)28(8-2)38(5)33(25)40)23-12-9-13-24(30(23)34)27-17-20-16-15-19(3)29(20)32(36-27)41-6;1-4-10(3)6-8-12(5-2)9-7-11(14)13-12;1-2/h8-14,17-19H,7,15-16H2,1-6H3,(H,35,39);10H,4-9H2,1-3H3,(H,13,14);1-2H3/b28-8+
• InChIKey: QQCNKETZSXAOJN-AKCUQLJSSA-N
• XLogP: 10.67
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.51
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one?

The IUPAC name of (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one (CID 177340531) is (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one.

What is the SMILES notation for (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one?

The canonical SMILES for (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one is C/C=C1\N(C)C=C(C(=O)Nc2cccc(-c3cccc(-c4cc5c(c(OC)n4)C(C)CC5)c3Cl)c2CC)C(=O)N1C.CC.CCC(C)CCC1(CC)CCC(=O)N1.

What is the InChIKey of (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one?

The InChIKey is QQCNKETZSXAOJN-AKCUQLJSSA-N. The full InChI is InChI=1S/C33H35ClN4O3.C12H23NO.C2H6/c1-7-21-22(11-10-14-26(21)35-31(39)25-18-37(4)28(8-2)38(5)33(25)40)23-12-9-13-24(30(23)34)27-17-20-16-15-19(3)29(20)32(36-27)41-6;1-4-10(3)6-8-12(5-2)9-7-11(14)13-12;1-2/h8-14,17-19H,7,15-16H2,1-6H3,(H,35,39);10H,4-9H2,1-3H3,(H,13,14);1-2H3/b28-8+;;.

What are the key properties of (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one?

(2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one has a molecular weight of 798.51 g/mol, XLogP of 10.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-ethylphenyl]-2-ethylidene-1,3-dimethyl-4-oxopyrimidine-5-carboxamide;ethane;5-ethyl-5-(3-methylpentyl)pyrrolidin-2-one is sourced from PubChem (CID 177340531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).