propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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

C39H52ClN5O8S — CID 123599391

About propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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

propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 123599391) has the molecular formula C39H52ClN5O8S and a molecular weight of 786.39 g/mol. Its IUPAC name is propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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: propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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: 123599391
• Molecular Formula: C39H52ClN5O8S
• Molecular Weight: 786.39 g/mol
• Exact Mass: 785.32
• IUPAC Name: propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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: CCC1(C(=O)NS(=O)(=O)C2(C)CC2)CC=CCCCCCC(NC(=O)OC(C)C)C(=O)N2CC3(CCc4c(c(C)nc5ccc(Cl)cc45)O3)CC2C(=O)N1
• InChI: InChI=1S/C39H52ClN5O8S/c1-6-39(35(48)44-54(50,51)37(5)19-20-37)17-12-10-8-7-9-11-13-30(42-36(49)52-24(2)3)34(47)45-23-38(22-31(45)33(46)43-39)18-16-27-28-21-26(40)14-15-29(28)41-25(4)32(27)53-38/h10,12,14-15,21,24,30-31H,6-9,11,13,16-20,22-23H2,1-5H3,(H,42,49)(H,43,46)(H,44,48)
• InChIKey: ORTVRWGMJNVPMC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.39
LogP ≤ 5	5.54
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 propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 123599391) is propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 CCC1(C(=O)NS(=O)(=O)C2(C)CC2)CC=CCCCCCC(NC(=O)OC(C)C)C(=O)N2CC3(CCc4c(c(C)nc5ccc(Cl)cc45)O3)CC2C(=O)N1.

What is the InChIKey of propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 ORTVRWGMJNVPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClN5O8S/c1-6-39(35(48)44-54(50,51)37(5)19-20-37)17-12-10-8-7-9-11-13-30(42-36(49)52-24(2)3)34(47)45-23-38(22-31(45)33(46)43-39)18-16-27-28-21-26(40)14-15-29(28)41-25(4)32(27)53-38/h10,12,14-15,21,24,30-31H,6-9,11,13,16-20,22-23H2,1-5H3,(H,42,49)(H,43,46)(H,44,48).

What are the key properties of propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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?

propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 786.39 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[9'-chloro-12-ethyl-5'-methyl-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 123599391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).