(1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate

C40H50ClN5O8S — CID 135340739

About (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate

(1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate (PubChem CID 135340739) has the molecular formula C40H50ClN5O8S and a molecular weight of 796.39 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate
• PubChem CID: 135340739
• Molecular Formula: C40H50ClN5O8S
• Molecular Weight: 796.39 g/mol
• Exact Mass: 795.31
• IUPAC Name: (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate
• SMILES: Cc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](N(C)C(=O)OC3(C)CC3)C(=O)N2C1
• InChI: InChI=1S/C40H50ClN5O8S/c1-24-32-27(28-20-26(41)12-13-29(28)42-24)14-15-39(53-32)22-31-33(47)43-40(35(49)44-55(51,52)38(3)18-19-38)21-25(40)10-8-6-5-7-9-11-30(34(48)46(31)23-39)45(4)36(50)54-37(2)16-17-37/h8,10,12-13,20,25,30-31H,5-7,9,11,14-19,21-23H2,1-4H3,(H,43,47)(H,44,49)/b10-8-/t25-,30+,31+,39-,40-/m1/s1
• InChIKey: MMQJKHMREXLPFR-WRPPLTNFSA-N
• XLogP: 5.24
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.39
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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 (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate?

The IUPAC name of (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate (CID 135340739) is (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate.

What is the SMILES notation for (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate?

The canonical SMILES for (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate is Cc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](N(C)C(=O)OC3(C)CC3)C(=O)N2C1.

What is the InChIKey of (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate?

The InChIKey is MMQJKHMREXLPFR-WRPPLTNFSA-N. The full InChI is InChI=1S/C40H50ClN5O8S/c1-24-32-27(28-20-26(41)12-13-29(28)42-24)14-15-39(53-32)22-31-33(47)43-40(35(49)44-55(51,52)38(3)18-19-38)21-25(40)10-8-6-5-7-9-11-30(34(48)46(31)23-39)45(4)36(50)54-37(2)16-17-37/h8,10,12-13,20,25,30-31H,5-7,9,11,14-19,21-23H2,1-4H3,(H,43,47)(H,44,49)/b10-8-/t25-,30+,31+,39-,40-/m1/s1.

What are the key properties of (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate?

(1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate has a molecular weight of 796.39 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-N-methylcarbamate is sourced from PubChem (CID 135340739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).