(1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

C44H59N5O9S — CID 144571278

About (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

(1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (PubChem CID 144571278) has the molecular formula C44H59N5O9S and a molecular weight of 834.05 g/mol. Its IUPAC name is (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

Molecular Properties

• Compound Name: (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• PubChem CID: 144571278
• Molecular Formula: C44H59N5O9S
• Molecular Weight: 834.05 g/mol
• Exact Mass: 833.40
• IUPAC Name: (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• SMILES: COc1ccc2nc(C(C)C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4(C)CCC4)C(=O)N2C1)O3
• InChI: InChI=1S/C44H59N5O9S/c1-27(2)35-36-30(31-24-29(56-5)14-15-32(31)45-35)17-20-43(57-36)25-34-37(50)47-44(39(52)48-59(54,55)42(4)22-23-42)21-16-28(44)12-9-7-6-8-10-13-33(38(51)49(34)26-43)46-40(53)58-41(3)18-11-19-41/h9,12,14-15,24,27-28,33-34H,6-8,10-11,13,16-23,25-26H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)/b12-9-/t28-,33+,34+,43-,44-/m1/s1
• InChIKey: QTEFLRLGENEISS-WDOWNRBOSA-N
• XLogP: 5.85
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.05
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The IUPAC name of (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (CID 144571278) is (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

What is the SMILES notation for (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The canonical SMILES for (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is COc1ccc2nc(C(C)C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4(C)CCC4)C(=O)N2C1)O3.

What is the InChIKey of (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The InChIKey is QTEFLRLGENEISS-WDOWNRBOSA-N. The full InChI is InChI=1S/C44H59N5O9S/c1-27(2)35-36-30(31-24-29(56-5)14-15-32(31)45-35)17-20-43(57-36)25-34-37(50)47-44(39(52)48-59(54,55)42(4)22-23-42)21-16-28(44)12-9-7-6-8-10-13-33(38(51)49(34)26-43)46-40(53)58-41(3)18-11-19-41/h9,12,14-15,24,27-28,33-34H,6-8,10-11,13,16-23,25-26H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)/b12-9-/t28-,33+,34+,43-,44-/m1/s1.

What are the key properties of (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

(1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate has a molecular weight of 834.05 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is sourced from PubChem (CID 144571278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).