cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

C39H50ClN5O8S — CID 123887337

About cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (PubChem CID 123887337) has the molecular formula C39H50ClN5O8S and a molecular weight of 784.38 g/mol. Its IUPAC name is cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[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: cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• PubChem CID: 123887337
• Molecular Formula: C39H50ClN5O8S
• Molecular Weight: 784.38 g/mol
• Exact Mass: 783.31
• IUPAC Name: cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• SMILES: Cc1nc2ccc(Cl)cc2c2c1OC1(CC2)CC2C(=O)NC(C)(C(=O)NS(=O)(=O)C3(C)CC3)CC=CCCCCCC(NC(=O)OC3CCC3)C(=O)N2C1
• InChI: InChI=1S/C39H50ClN5O8S/c1-24-32-27(28-21-25(40)14-15-29(28)41-24)16-18-39(53-32)22-31-33(46)43-38(3,35(48)44-54(50,51)37(2)19-20-37)17-9-7-5-4-6-8-13-30(34(47)45(31)23-39)42-36(49)52-26-11-10-12-26/h7,9,14-15,21,26,30-31H,4-6,8,10-13,16-20,22-23H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)
• InChIKey: FAZWDDPSDSLDIH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.38
LogP ≤ 5	5.29
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 cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[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 cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (CID 123887337) is cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[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 cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[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 cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate is Cc1nc2ccc(Cl)cc2c2c1OC1(CC2)CC2C(=O)NC(C)(C(=O)NS(=O)(=O)C3(C)CC3)CC=CCCCCCC(NC(=O)OC3CCC3)C(=O)N2C1.

What is the InChIKey of cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The InChIKey is FAZWDDPSDSLDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN5O8S/c1-24-32-27(28-21-25(40)14-15-29(28)41-24)16-18-39(53-32)22-31-33(46)43-38(3,35(48)44-54(50,51)37(2)19-20-37)17-9-7-5-4-6-8-13-30(34(47)45(31)23-39)42-36(49)52-26-11-10-12-26/h7,9,14-15,21,26,30-31H,4-6,8,10-13,16-20,22-23H2,1-3H3,(H,42,49)(H,43,46)(H,44,48).

What are the key properties of cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[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 784.38 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[9'-chloro-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[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 123887337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).