(1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

C45H60F3N5O10S — CID 144570790

About (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

(1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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 144570790) has the molecular formula C45H60F3N5O10S and a molecular weight of 920.06 g/mol. Its IUPAC name is (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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: (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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: 144570790
• Molecular Formula: C45H60F3N5O10S
• Molecular Weight: 920.06 g/mol
• Exact Mass: 919.40
• IUPAC Name: (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• SMILES: COCCCOc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@@](C)(C(=O)NS(=O)(=O)C4(C)CC4)[C@@H](C)/C=C\CCCCC[C@H](NC(=O)OC4(C)CCC4)C(=O)N2C1)O3
• InChI: InChI=1S/C45H60F3N5O10S/c1-28-13-9-7-6-8-10-14-33(50-40(57)63-41(2)18-11-19-41)38(55)53-27-44(26-34(53)37(54)51-43(28,4)39(56)52-64(58,59)42(3)21-22-42)20-17-30-31-25-29(61-24-12-23-60-5)15-16-32(31)49-36(35(30)62-44)45(46,47)48/h9,13,15-16,25,28,33-34H,6-8,10-12,14,17-24,26-27H2,1-5H3,(H,50,57)(H,51,54)(H,52,56)/b13-9-/t28-,33-,34-,43+,44+/m0/s1
• InChIKey: PUYBNUKSLRLJNT-GFCRZHCQSA-N
• XLogP: 6.40
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.06
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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 (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (CID 144570790) is (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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 (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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 (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate is COCCCOc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@@](C)(C(=O)NS(=O)(=O)C4(C)CC4)[C@@H](C)/C=C\CCCCC[C@H](NC(=O)OC4(C)CCC4)C(=O)N2C1)O3.

What is the InChIKey of (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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 PUYBNUKSLRLJNT-GFCRZHCQSA-N. The full InChI is InChI=1S/C45H60F3N5O10S/c1-28-13-9-7-6-8-10-14-33(50-40(57)63-41(2)18-11-19-41)38(55)53-27-44(26-34(53)37(54)51-43(28,4)39(56)52-64(58,59)42(3)21-22-42)20-17-30-31-25-29(61-24-12-23-60-5)15-16-32(31)49-36(35(30)62-44)45(46,47)48/h9,13,15-16,25,28,33-34H,6-8,10-12,14,17-24,26-27H2,1-5H3,(H,50,57)(H,51,54)(H,52,56)/b13-9-/t28-,33-,34-,43+,44+/m0/s1.

What are the key properties of (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

(1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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 920.06 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(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 144570790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).