(1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate

C39H49N5O8S — CID 73387100

About (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate

(1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate (PubChem CID 73387100) has the molecular formula C39H49N5O8S and a molecular weight of 747.91 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate
• PubChem CID: 73387100
• Molecular Formula: C39H49N5O8S
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.33
• IUPAC Name: (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate
• SMILES: Cc1nc2ccccc2c2c1O[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](NC(=O)OC3(C)CC3)C(=O)N2C1
• InChI: InChI=1S/C39H49N5O8S/c1-24-31-27(26-12-9-10-13-28(26)40-24)15-16-38(51-31)22-30-32(45)42-39(34(47)43-53(49,50)37(3)19-20-37)21-25(39)11-7-5-4-6-8-14-29(33(46)44(30)23-38)41-35(48)52-36(2)17-18-36/h7,9-13,25,29-30H,4-6,8,14-23H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b11-7-/t25-,29-,30-,38+,39+/m0/s1
• InChIKey: KKVZUTJPVJOGAZ-ASQSFCNYSA-N
• XLogP: 4.25
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	4.25
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 (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate?

The IUPAC name of (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate (CID 73387100) is (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate.

What is the SMILES notation for (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate?

The canonical SMILES for (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate is Cc1nc2ccccc2c2c1O[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](NC(=O)OC3(C)CC3)C(=O)N2C1.

What is the InChIKey of (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate?

The InChIKey is KKVZUTJPVJOGAZ-ASQSFCNYSA-N. The full InChI is InChI=1S/C39H49N5O8S/c1-24-31-27(26-12-9-10-13-28(26)40-24)15-16-38(51-31)22-30-32(45)42-39(34(47)43-53(49,50)37(3)19-20-37)21-25(39)11-7-5-4-6-8-14-29(33(46)44(30)23-38)41-35(48)52-36(2)17-18-36/h7,9-13,25,29-30H,4-6,8,14-23H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b11-7-/t25-,29-,30-,38+,39+/m0/s1.

What are the key properties of (1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate?

(1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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]carbamate has a molecular weight of 747.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 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'R,7'Z,14'S)-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]carbamate is sourced from PubChem (CID 73387100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).