(2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol

C54H85ClN4O5 — CID 177340508

About (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol

(2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol (PubChem CID 177340508) has the molecular formula C54H85ClN4O5 and a molecular weight of 905.75 g/mol. Its IUPAC name is (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol.

Molecular Properties

• Compound Name: (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol
• PubChem CID: 177340508
• Molecular Formula: C54H85ClN4O5
• Molecular Weight: 905.75 g/mol
• Exact Mass: 904.62
• IUPAC Name: (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol
• SMILES: CC.CC/C=C(\C(=O)NC)C(=O)Nc1cccc(-c2cccc(-c3cc4c(c(OC)n3)C(C)CC4)c2Cl)c1C(C)CC.CCC(C)CCC(CC)(CC)NC(=O)C(C)CC.CCCO
• InChI: InChI=1S/C33H38ClN3O3.C16H33NO.C3H8O.C2H6/c1-7-11-25(31(38)35-5)32(39)36-26-15-10-12-22(29(26)19(3)8-2)23-13-9-14-24(30(23)34)27-18-21-17-16-20(4)28(21)33(37-27)40-6;1-7-13(5)11-12-16(9-3,10-4)17-15(18)14(6)8-2;1-2-3-4;1-2/h9-15,18-20H,7-8,16-17H2,1-6H3,(H,35,38)(H,36,39);13-14H,7-12H2,1-6H3,(H,17,18);4H,2-3H2,1H3;1-2H3/b25-11+
• InChIKey: TVQUUUZMEACRGW-GPQFMGDHSA-N
• XLogP: 13.61
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.75
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol?

The IUPAC name of (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol (CID 177340508) is (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol.

What is the SMILES notation for (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol?

The canonical SMILES for (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol is CC.CC/C=C(\C(=O)NC)C(=O)Nc1cccc(-c2cccc(-c3cc4c(c(OC)n3)C(C)CC4)c2Cl)c1C(C)CC.CCC(C)CCC(CC)(CC)NC(=O)C(C)CC.CCCO.

What is the InChIKey of (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol?

The InChIKey is TVQUUUZMEACRGW-GPQFMGDHSA-N. The full InChI is InChI=1S/C33H38ClN3O3.C16H33NO.C3H8O.C2H6/c1-7-11-25(31(38)35-5)32(39)36-26-15-10-12-22(29(26)19(3)8-2)23-13-9-14-24(30(23)34)27-18-21-17-16-20(4)28(21)33(37-27)40-6;1-7-13(5)11-12-16(9-3,10-4)17-15(18)14(6)8-2;1-2-3-4;1-2/h9-15,18-20H,7-8,16-17H2,1-6H3,(H,35,38)(H,36,39);13-14H,7-12H2,1-6H3,(H,17,18);4H,2-3H2,1H3;1-2H3/b25-11+;;;.

What are the key properties of (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol?

(2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol has a molecular weight of 905.75 g/mol, XLogP of 13.61, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-N'-methyl-2-propylidenepropanediamide;ethane;N-(3-ethyl-6-methyloctan-3-yl)-2-methylbutanamide;propan-1-ol is sourced from PubChem (CID 177340508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).