2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

C39H50F3N5O8S — CID 123255670

About 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (PubChem CID 123255670) has the molecular formula C39H50F3N5O8S and a molecular weight of 805.92 g/mol. Its IUPAC name is 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• PubChem CID: 123255670
• Molecular Formula: C39H50F3N5O8S
• Molecular Weight: 805.92 g/mol
• Exact Mass: 805.33
• IUPAC Name: 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• SMILES: Cc1nc2c(C(F)(F)F)cccc2c2c1OC1(CC2)CC2C(=O)NC(C)(C(=O)NS(=O)(=O)C3CC3)CC=CCCCCCC(NC(=O)OCC(C)C)C(=O)N2C1
• InChI: InChI=1S/C39H50F3N5O8S/c1-23(2)21-54-36(51)44-29-14-9-7-5-6-8-10-18-37(4,35(50)46-56(52,53)25-15-16-25)45-33(48)30-20-38(22-47(30)34(29)49)19-17-27-26-12-11-13-28(39(40,41)42)31(26)43-24(3)32(27)55-38/h8,10-13,23,25,29-30H,5-7,9,14-22H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)
• InChIKey: LYPIEHXFVPJNNS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.92
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (CID 123255670) is 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate is Cc1nc2c(C(F)(F)F)cccc2c2c1OC1(CC2)CC2C(=O)NC(C)(C(=O)NS(=O)(=O)C3CC3)CC=CCCCCCC(NC(=O)OCC(C)C)C(=O)N2C1.

What is the InChIKey of 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The InChIKey is LYPIEHXFVPJNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F3N5O8S/c1-23(2)21-54-36(51)44-29-14-9-7-5-6-8-10-18-37(4,35(50)46-56(52,53)25-15-16-25)45-33(48)30-20-38(22-47(30)34(29)49)19-17-27-26-12-11-13-28(39(40,41)42)31(26)43-24(3)32(27)55-38/h8,10-13,23,25,29-30H,5-7,9,14-22H2,1-4H3,(H,44,51)(H,45,48)(H,46,50).

What are the key properties of 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate has a molecular weight of 805.92 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate is sourced from PubChem (CID 123255670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).