(1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate

C41H53N5O9S — CID 149261464

About (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate

(1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate (PubChem CID 149261464) has the molecular formula C41H53N5O9S and a molecular weight of 791.97 g/mol. Its IUPAC name is (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate.

Molecular Properties

• Compound Name: (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate
• PubChem CID: 149261464
• Molecular Formula: C41H53N5O9S
• Molecular Weight: 791.97 g/mol
• Exact Mass: 791.36
• IUPAC Name: (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate
• SMILES: COc1ccc2nc(C)c3c(c2n1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4(C)CCC4)C(=O)N2C1)O3
• InChI: InChI=1S/C41H53N5O9S/c1-25-34-28(33-29(42-25)13-14-31(43-33)53-4)15-18-40(55-34)23-30-35(48)44-41(37(50)45-56(51,52)39(3)19-20-39)22-27(41)12-9-7-5-6-8-11-26(36(49)46(30)24-40)21-32(47)54-38(2)16-10-17-38/h9,12-14,26-27,30H,5-8,10-11,15-24H2,1-4H3,(H,44,48)(H,45,50)/b12-9-/t26-,27-,30+,40-,41-/m1/s1
• InChIKey: XPHWITVNCVUOHX-JPCDNLKOSA-N
• XLogP: 4.50
• TPSA: 183.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.97
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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 (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate?

The IUPAC name of (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate (CID 149261464) is (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate.

What is the SMILES notation for (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate?

The canonical SMILES for (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate is COc1ccc2nc(C)c3c(c2n1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4(C)CCC4)C(=O)N2C1)O3.

What is the InChIKey of (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate?

The InChIKey is XPHWITVNCVUOHX-JPCDNLKOSA-N. The full InChI is InChI=1S/C41H53N5O9S/c1-25-34-28(33-29(42-25)13-14-31(43-33)53-4)15-18-40(55-34)23-30-35(48)44-41(37(50)45-56(51,52)39(3)19-20-39)22-27(41)12-9-7-5-6-8-11-26(36(49)46(30)24-40)21-32(47)54-38(2)16-10-17-38/h9,12-14,26-27,30H,5-8,10-11,15-24H2,1-4H3,(H,44,48)(H,45,50)/b12-9-/t26-,27-,30+,40-,41-/m1/s1.

What are the key properties of (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate?

(1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate has a molecular weight of 791.97 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclobutyl) 2-[(1S,4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate is sourced from PubChem (CID 149261464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).