ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate

C30H31F3N2O6 — CID 89304490

About ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate

ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate (PubChem CID 89304490) has the molecular formula C30H31F3N2O6 and a molecular weight of 572.58 g/mol. Its IUPAC name is ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate
• PubChem CID: 89304490
• Molecular Formula: C30H31F3N2O6
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.21
• IUPAC Name: ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(C1CC1)C1c2cc(C=O)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC21
• InChI: InChI=1S/C30H31F3N2O6/c1-2-40-27(38)15-14-26(37)34(20-9-10-20)28-22-4-3-5-24(22)35(25-13-6-18(17-36)16-23(25)28)29(39)19-7-11-21(12-8-19)41-30(31,32)33/h6-8,11-13,16-17,20,22,24,28H,2-5,9-10,14-15H2,1H3
• InChIKey: XXYISJBBDHHMCQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate (CID 89304490) is ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C1CC1)C1c2cc(C=O)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC21.

What is the InChIKey of ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate?

The InChIKey is XXYISJBBDHHMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O6/c1-2-40-27(38)15-14-26(37)34(20-9-10-20)28-22-4-3-5-24(22)35(25-13-6-18(17-36)16-23(25)28)29(39)19-7-11-21(12-8-19)41-30(31,32)33/h6-8,11-13,16-17,20,22,24,28H,2-5,9-10,14-15H2,1H3.

What are the key properties of ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate?

ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate has a molecular weight of 572.58 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 89304490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).