(3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid

C29H30ClF3N4O3 — CID 166199104

About (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid

(3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166199104) has the molecular formula C29H30ClF3N4O3 and a molecular weight of 575.03 g/mol. Its IUPAC name is (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166199104
• Molecular Formula: C29H30ClF3N4O3
• Molecular Weight: 575.03 g/mol
• Exact Mass: 574.20
• IUPAC Name: (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(CCNC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2Cl)CC3)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29ClN4O.C2HF3O2/c1-31-14-16-32(17-15-31)13-12-29-27(33)25-21-7-3-5-9-24(21)30-26-20(10-11-22(25)26)18-19-6-2-4-8-23(19)28;3-2(4,5)1(6)7/h2-9,18H,10-17H2,1H3,(H,29,33);(H,6,7)/b20-18-
• InChIKey: WSQNFEOFTOWYRF-GQQUDWLYSA-N
• XLogP: 4.99
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.03
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid (CID 166199104) is (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(CCNC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2Cl)CC3)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WSQNFEOFTOWYRF-GQQUDWLYSA-N. The full InChI is InChI=1S/C27H29ClN4O.C2HF3O2/c1-31-14-16-32(17-15-31)13-12-29-27(33)25-21-7-3-5-9-24(21)30-26-20(10-11-22(25)26)18-19-6-2-4-8-23(19)28;3-2(4,5)1(6)7/h2-9,18H,10-17H2,1H3,(H,29,33);(H,6,7)/b20-18-;.

What are the key properties of (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid?

(3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.03 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166199104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).