(2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one

C44H60ClFN6O5 — CID 177340909

About (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one

(2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one (PubChem CID 177340909) has the molecular formula C44H60ClFN6O5 and a molecular weight of 807.45 g/mol. Its IUPAC name is (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one
• PubChem CID: 177340909
• Molecular Formula: C44H60ClFN6O5
• Molecular Weight: 807.45 g/mol
• Exact Mass: 806.43
• IUPAC Name: (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one
• SMILES: CCC(C)CCC1(CC)CCN(CCOC)C(=O)N1.CNC(=O)/C(=C\CN)C(=O)Nc1cccc(-c2c(F)ccc(-c3cc4c(c(OC)n3)C(C)CC4)c2Cl)c1C
• InChI: InChI=1S/C29H30ClFN4O3.C15H30N2O2/c1-15-8-9-17-14-23(35-29(38-4)24(15)17)19-10-11-21(31)25(26(19)30)18-6-5-7-22(16(18)2)34-28(37)20(12-13-32)27(36)33-3;1-5-13(3)7-8-15(6-2)9-10-17(11-12-19-4)14(18)16-15/h5-7,10-12,14-15H,8-9,13,32H2,1-4H3,(H,33,36)(H,34,37);13H,5-12H2,1-4H3,(H,16,18)/b20-12+
• InChIKey: OUJDPRILRSIZEL-BGDWDFROSA-N
• XLogP: 8.17
• TPSA: 147.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.45
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one?

The IUPAC name of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one (CID 177340909) is (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one.

What is the SMILES notation for (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one?

The canonical SMILES for (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one is CCC(C)CCC1(CC)CCN(CCOC)C(=O)N1.CNC(=O)/C(=C\CN)C(=O)Nc1cccc(-c2c(F)ccc(-c3cc4c(c(OC)n3)C(C)CC4)c2Cl)c1C.

What is the InChIKey of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one?

The InChIKey is OUJDPRILRSIZEL-BGDWDFROSA-N. The full InChI is InChI=1S/C29H30ClFN4O3.C15H30N2O2/c1-15-8-9-17-14-23(35-29(38-4)24(15)17)19-10-11-21(31)25(26(19)30)18-6-5-7-22(16(18)2)34-28(37)20(12-13-32)27(36)33-3;1-5-13(3)7-8-15(6-2)9-10-17(11-12-19-4)14(18)16-15/h5-7,10-12,14-15H,8-9,13,32H2,1-4H3,(H,33,36)(H,34,37);13H,5-12H2,1-4H3,(H,16,18)/b20-12+;.

What are the key properties of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one?

(2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one has a molecular weight of 807.45 g/mol, XLogP of 8.17, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;4-ethyl-1-(2-methoxyethyl)-4-(3-methylpentyl)-1,3-diazinan-2-one is sourced from PubChem (CID 177340909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).