methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate

C28H29F3N4O7 — CID 71136132

About methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate

methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate (PubChem CID 71136132) has the molecular formula C28H29F3N4O7 and a molecular weight of 590.56 g/mol. Its IUPAC name is methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate
• PubChem CID: 71136132
• Molecular Formula: C28H29F3N4O7
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.20
• IUPAC Name: methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate
• SMILES: COC(=O)COC(=O)N(C1CC1)C1c2ccccc2N(C(=O)NNC(=O)c2cccc(OC(F)(F)F)c2)C2CCCC21
• InChI: InChI=1S/C28H29F3N4O7/c1-40-23(36)15-41-27(39)34(17-12-13-17)24-19-8-2-3-10-21(19)35(22-11-5-9-20(22)24)26(38)33-32-25(37)16-6-4-7-18(14-16)42-28(29,30)31/h2-4,6-8,10,14,17,20,22,24H,5,9,11-13,15H2,1H3,(H,32,37)(H,33,38)
• InChIKey: PJTUEIBDOKLIPY-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate?

The IUPAC name of methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate (CID 71136132) is methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate.

What is the SMILES notation for methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate?

The canonical SMILES for methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate is COC(=O)COC(=O)N(C1CC1)C1c2ccccc2N(C(=O)NNC(=O)c2cccc(OC(F)(F)F)c2)C2CCCC21.

What is the InChIKey of methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate?

The InChIKey is PJTUEIBDOKLIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O7/c1-40-23(36)15-41-27(39)34(17-12-13-17)24-19-8-2-3-10-21(19)35(22-11-5-9-20(22)24)26(38)33-32-25(37)16-6-4-7-18(14-16)42-28(29,30)31/h2-4,6-8,10,14,17,20,22,24H,5,9,11-13,15H2,1H3,(H,32,37)(H,33,38).

What are the key properties of methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate?

methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate has a molecular weight of 590.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate is sourced from PubChem (CID 71136132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).