cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C39H48ClN5O6S — CID 163824160

About cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 163824160) has the molecular formula C39H48ClN5O6S and a molecular weight of 750.36 g/mol. Its IUPAC name is cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• PubChem CID: 163824160
• Molecular Formula: C39H48ClN5O6S
• Molecular Weight: 750.36 g/mol
• Exact Mass: 749.30
• IUPAC Name: cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: Cc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NSC4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3CCC3)C(=O)N2C1
• InChI: InChI=1S/C39H48ClN5O6S/c1-23-32-27(28-19-25(40)13-14-29(28)41-23)15-16-38(51-32)21-31-33(46)43-39(35(48)44-52-37(2)17-18-37)20-24(39)9-6-4-3-5-7-12-30(34(47)45(31)22-38)42-36(49)50-26-10-8-11-26/h6,9,13-14,19,24,26,30-31H,3-5,7-8,10-12,15-18,20-22H2,1-2H3,(H,42,49)(H,43,46)(H,44,48)/b9-6-/t24-,30+,31+,38-,39-/m1/s1
• InChIKey: NXZCNIZTVQZMJN-OWZMQDMMSA-N
• XLogP: 6.22
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.36
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The IUPAC name of cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 163824160) is cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

What is the SMILES notation for cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The canonical SMILES for cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is Cc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NSC4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3CCC3)C(=O)N2C1.

What is the InChIKey of cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The InChIKey is NXZCNIZTVQZMJN-OWZMQDMMSA-N. The full InChI is InChI=1S/C39H48ClN5O6S/c1-23-32-27(28-19-25(40)13-14-29(28)41-23)15-16-38(51-32)21-31-33(46)43-39(35(48)44-52-37(2)17-18-37)20-24(39)9-6-4-3-5-7-12-30(34(47)45(31)22-38)42-36(49)50-26-10-8-11-26/h6,9,13-14,19,24,26,30-31H,3-5,7-8,10-12,15-18,20-22H2,1-2H3,(H,42,49)(H,43,46)(H,44,48)/b9-6-/t24-,30+,31+,38-,39-/m1/s1.

What are the key properties of cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 750.36 g/mol, XLogP of 6.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 163824160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).