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

C49H73ClFN5O5 — CID 177340583

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

(2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane (PubChem CID 177340583) has the molecular formula C49H73ClFN5O5 and a molecular weight of 866.60 g/mol. Its IUPAC name is (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane.

Molecular Properties

• Compound Name: (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane
• PubChem CID: 177340583
• Molecular Formula: C49H73ClFN5O5
• Molecular Weight: 866.60 g/mol
• Exact Mass: 865.53
• IUPAC Name: (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane
• SMILES: CCC(C)CCC(CC)(CC)NC(=O)C(C)CC.CCCOC.CNC(=O)/C(=C\CN)C(=O)Nc1ccc(F)c(-c2cccc(-c3cc4c(c(OC)n3)C(C)CC4)c2Cl)c1C
• InChI: InChI=1S/C29H30ClFN4O3.C16H33NO.C4H10O/c1-15-8-9-17-14-23(35-29(38-4)24(15)17)18-6-5-7-19(26(18)30)25-16(2)22(11-10-21(25)31)34-28(37)20(12-13-32)27(36)33-3;1-7-13(5)11-12-16(9-3,10-4)17-15(18)14(6)8-2;1-3-4-5-2/h5-7,10-12,14-15H,8-9,13,32H2,1-4H3,(H,33,36)(H,34,37);13-14H,7-12H2,1-6H3,(H,17,18);3-4H2,1-2H3/b20-12+
• InChIKey: GOQXGYGQONTSHO-FPIMHUBQSA-N
• XLogP: 10.72
• TPSA: 144.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.60
LogP ≤ 5	10.72
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-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane?

The IUPAC name of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane (CID 177340583) is (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane.

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

The canonical SMILES for (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane is CCC(C)CCC(CC)(CC)NC(=O)C(C)CC.CCCOC.CNC(=O)/C(=C\CN)C(=O)Nc1ccc(F)c(-c2cccc(-c3cc4c(c(OC)n3)C(C)CC4)c2Cl)c1C.

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

The InChIKey is GOQXGYGQONTSHO-FPIMHUBQSA-N. The full InChI is InChI=1S/C29H30ClFN4O3.C16H33NO.C4H10O/c1-15-8-9-17-14-23(35-29(38-4)24(15)17)18-6-5-7-19(26(18)30)25-16(2)22(11-10-21(25)31)34-28(37)20(12-13-32)27(36)33-3;1-7-13(5)11-12-16(9-3,10-4)17-15(18)14(6)8-2;1-3-4-5-2/h5-7,10-12,14-15H,8-9,13,32H2,1-4H3,(H,33,36)(H,34,37);13-14H,7-12H2,1-6H3,(H,17,18);3-4H2,1-2H3/b20-12+;;.

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

(2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane has a molecular weight of 866.60 g/mol, XLogP of 10.72, 18 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-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-N'-methylpropanediamide;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;1-methoxypropane is sourced from PubChem (CID 177340583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).