2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate

C41H56N6O9S — CID 123337234

About 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate

2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate (PubChem CID 123337234) has the molecular formula C41H56N6O9S and a molecular weight of 809.00 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate
• PubChem CID: 123337234
• Molecular Formula: C41H56N6O9S
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.38
• IUPAC Name: 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate
• SMILES: COc1ccc2nc(C)c3c(c2n1)CCC1(CC2C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CCC4C=CCCCCCC(NC(=O)OCC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C41H56N6O9S/c1-25-33-27(32-28(42-25)14-15-31(44-32)54-6)17-18-40(56-33)22-30-34(48)45-41(36(50)46-57(52,53)39(5)20-21-39)19-16-26(41)12-10-8-7-9-11-13-29(35(49)47(30)23-40)43-37(51)55-24-38(2,3)4/h10,12,14-15,26,29-30H,7-9,11,13,16-24H2,1-6H3,(H,43,51)(H,45,48)(H,46,50)
• InChIKey: WBQZXWKIHSKKOU-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.00
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate (CID 123337234) is 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate is COc1ccc2nc(C)c3c(c2n1)CCC1(CC2C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CCC4C=CCCCCCC(NC(=O)OCC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate?

The InChIKey is WBQZXWKIHSKKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N6O9S/c1-25-33-27(32-28(42-25)14-15-31(44-32)54-6)17-18-40(56-33)22-30-34(48)45-41(36(50)46-57(52,53)39(5)20-21-39)19-16-26(41)12-10-8-7-9-11-13-29(35(49)47(30)23-40)43-37(51)55-24-38(2,3)4/h10,12,14-15,26,29-30H,7-9,11,13,16-24H2,1-6H3,(H,43,51)(H,45,48)(H,46,50).

What are the key properties of 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate?

2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate has a molecular weight of 809.00 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxospiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-15-yl]carbamate is sourced from PubChem (CID 123337234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).