3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide

C42H44ClN3O11S — CID 135640171

About 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide

3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide (PubChem CID 135640171) has the molecular formula C42H44ClN3O11S and a molecular weight of 834.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide
• PubChem CID: 135640171
• Molecular Formula: C42H44ClN3O11S
• Molecular Weight: 834.34 g/mol
• Exact Mass: 833.24
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NC(CCSC)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc3c(c2)OCO3)C(=O)CC1C
• InChI: InChI=1S/C42H44ClN3O11S/c1-21-12-28(47)35(39(50)42(21)40(51)36-31(53-2)16-32(54-3)37(43)38(36)57-42)25(23-8-9-29-30(14-23)56-20-55-29)15-33(48)44-26(10-11-58-4)41(52)45-17-22-13-24(19-45)27-6-5-7-34(49)46(27)18-22/h5-9,14,16,21-22,24-26,50H,10-13,15,17-20H2,1-4H3,(H,44,48)/t21?,22-,24+,25?,26?,42?/m1/s1
• InChIKey: BTRYLJZFAMAWRE-VNXRMZAKSA-N
• XLogP: 5.04
• TPSA: 171.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.34
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide (CID 135640171) is 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NC(CCSC)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc3c(c2)OCO3)C(=O)CC1C.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide?

The InChIKey is BTRYLJZFAMAWRE-VNXRMZAKSA-N. The full InChI is InChI=1S/C42H44ClN3O11S/c1-21-12-28(47)35(39(50)42(21)40(51)36-31(53-2)16-32(54-3)37(43)38(36)57-42)25(23-8-9-29-30(14-23)56-20-55-29)15-33(48)44-26(10-11-58-4)41(52)45-17-22-13-24(19-45)27-6-5-7-34(49)46(27)18-22/h5-9,14,16,21-22,24-26,50H,10-13,15,17-20H2,1-4H3,(H,44,48)/t21?,22-,24+,25?,26?,42?/m1/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide?

3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide has a molecular weight of 834.34 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide is sourced from PubChem (CID 135640171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).