[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C30H29N3O4 — CID 137269283

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 137269283) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 137269283
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: CC(OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)C(=O)NC1(C#N)CCCCC1
• InChI: InChI=1S/C30H29N3O4/c1-19(28(35)33-30(18-31)15-5-2-6-16-30)37-29(36)26-23-7-3-4-8-25(23)32-27-21(11-14-24(26)27)17-20-9-12-22(34)13-10-20/h3-4,7-10,12-13,17,19,34H,2,5-6,11,14-16H2,1H3,(H,33,35)/b21-17-
• InChIKey: TUAFYFNDFKTPAX-FXBPSFAMSA-N
• XLogP: 5.32
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 137269283) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)C(=O)NC1(C#N)CCCCC1.

What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is TUAFYFNDFKTPAX-FXBPSFAMSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-19(28(35)33-30(18-31)15-5-2-6-16-30)37-29(36)26-23-7-3-4-8-25(23)32-27-21(11-14-24(26)27)17-20-9-12-22(34)13-10-20/h3-4,7-10,12-13,17,19,34H,2,5-6,11,14-16H2,1H3,(H,33,35)/b21-17-.

What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 137269283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).