(1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate

C41H49N5O8S — CID 144571403

About (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate

(1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate (PubChem CID 144571403) has the molecular formula C41H49N5O8S and a molecular weight of 771.94 g/mol. Its IUPAC name is (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate.

Molecular Properties

• Compound Name: (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate
• PubChem CID: 144571403
• Molecular Formula: C41H49N5O8S
• Molecular Weight: 771.94 g/mol
• Exact Mass: 771.33
• IUPAC Name: (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-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[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3(C)CCC3)C(=O)N2C1
• InChI: InChI=1S/C41H49N5O8S/c1-26-33-29(28-13-9-10-14-30(28)42-26)17-20-40(53-33)24-32-34(47)44-41(36(49)45-55(51,52)39(3)22-23-39)21-16-27(41)12-7-5-4-6-8-15-31(35(48)46(32)25-40)43-37(50)54-38(2)18-11-19-38/h7,9-10,12-14,27,31-32H,4-6,8,11,15,17-20,22-25H2,1-3H3,(H,43,50)(H,44,47)(H,45,49)/b12-7-/t27-,31+,32+,40-,41-/m1/s1
• InChIKey: DJXGTNWWCXXHLL-UPOSIAQWSA-N
• XLogP: 4.25
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate?

The IUPAC name of (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate (CID 144571403) is (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate.

What is the SMILES notation for (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate?

The canonical SMILES for (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-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[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3(C)CCC3)C(=O)N2C1.

What is the InChIKey of (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate?

The InChIKey is DJXGTNWWCXXHLL-UPOSIAQWSA-N. The full InChI is InChI=1S/C41H49N5O8S/c1-26-33-29(28-13-9-10-14-30(28)42-26)17-20-40(53-33)24-32-34(47)44-41(36(49)45-55(51,52)39(3)22-23-39)21-16-27(41)12-7-5-4-6-8-15-31(35(48)46(32)25-40)43-37(50)54-38(2)18-11-19-38/h7,9-10,12-14,27,31-32H,4-6,8,11,15,17-20,22-25H2,1-3H3,(H,43,50)(H,44,47)(H,45,49)/b12-7-/t27-,31+,32+,40-,41-/m1/s1.

What are the key properties of (1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate?

(1-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate has a molecular weight of 771.94 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-methylcyclobutyl) N-[(1'S,3R,4'S,7'R,8'Z,15'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate is sourced from PubChem (CID 144571403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).