N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one

C43H57ClN6O4 — CID 177340640

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

N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one (PubChem CID 177340640) has the molecular formula C43H57ClN6O4 and a molecular weight of 757.42 g/mol. Its IUPAC name is N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one
• PubChem CID: 177340640
• Molecular Formula: C43H57ClN6O4
• Molecular Weight: 757.42 g/mol
• Exact Mass: 756.41
• IUPAC Name: N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one
• SMILES: C=C1N(C)C=C(C(=O)Nc2cccc(-c3cccc(-c4cc5c(c(OC)n4)C(C)CC5)c3Cl)c2C)C(=O)N1C.CC.CCC(C)CCC1CCNC(=O)N1
• InChI: InChI=1S/C31H31ClN4O3.C10H20N2O.C2H6/c1-17-13-14-20-15-26(34-30(39-6)27(17)20)23-11-7-10-22(28(23)32)21-9-8-12-25(18(21)2)33-29(37)24-16-35(4)19(3)36(5)31(24)38;1-3-8(2)4-5-9-6-7-11-10(13)12-9;1-2/h7-12,15-17H,3,13-14H2,1-2,4-6H3,(H,33,37);8-9H,3-7H2,1-2H3,(H2,11,12,13);1-2H3
• InChIKey: MDMFNDKOUPSYMB-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.42
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
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 N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one?

The IUPAC name of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one (CID 177340640) is N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one.

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

The canonical SMILES for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one is C=C1N(C)C=C(C(=O)Nc2cccc(-c3cccc(-c4cc5c(c(OC)n4)C(C)CC5)c3Cl)c2C)C(=O)N1C.CC.CCC(C)CCC1CCNC(=O)N1.

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

The InChIKey is MDMFNDKOUPSYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3.C10H20N2O.C2H6/c1-17-13-14-20-15-26(34-30(39-6)27(17)20)23-11-7-10-22(28(23)32)21-9-8-12-25(18(21)2)33-29(37)24-16-35(4)19(3)36(5)31(24)38;1-3-8(2)4-5-9-6-7-11-10(13)12-9;1-2/h7-12,15-17H,3,13-14H2,1-2,4-6H3,(H,33,37);8-9H,3-7H2,1-2H3,(H2,11,12,13);1-2H3.

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

N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one has a molecular weight of 757.42 g/mol, XLogP of 9.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;ethane;4-(3-methylpentyl)-1,3-diazinan-2-one is sourced from PubChem (CID 177340640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).