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

C43H48ClN3O11 — CID 135640552

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

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide (PubChem CID 135640552) has the molecular formula C43H48ClN3O11 and a molecular weight of 818.32 g/mol. Its IUPAC name is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide.

Molecular Properties

• Compound Name: 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide
• PubChem CID: 135640552
• Molecular Formula: C43H48ClN3O11
• Molecular Weight: 818.32 g/mol
• Exact Mass: 817.30
• IUPAC Name: 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide
• SMILES: COc1cc(C(CC(=O)NCCCCCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
• InChI: InChI=1S/C43H48ClN3O11/c1-23-15-30(49)37(41(53)43(23)42(54)38-32(56-3)19-33(57-4)39(44)40(38)58-43)27(25-12-13-29(48)31(17-25)55-2)18-34(50)45-14-7-5-6-10-35(51)46-20-24-16-26(22-46)28-9-8-11-36(52)47(28)21-24/h8-9,11-13,17,19,23-24,26-27,48,53H,5-7,10,14-16,18,20-22H2,1-4H3,(H,45,50)/t23?,24-,26+,27?,43?/m1/s1
• InChIKey: HPUWDXSDBPXFNY-OPBPMSEXSA-N
• XLogP: 5.46
• TPSA: 182.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.32
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide (CID 135640552) is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide.

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

The canonical SMILES for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide is COc1cc(C(CC(=O)NCCCCCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O.

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

The InChIKey is HPUWDXSDBPXFNY-OPBPMSEXSA-N. The full InChI is InChI=1S/C43H48ClN3O11/c1-23-15-30(49)37(41(53)43(23)42(54)38-32(56-3)19-33(57-4)39(44)40(38)58-43)27(25-12-13-29(48)31(17-25)55-2)18-34(50)45-14-7-5-6-10-35(51)46-20-24-16-26(22-46)28-9-8-11-36(52)47(28)21-24/h8-9,11-13,17,19,23-24,26-27,48,53H,5-7,10,14-16,18,20-22H2,1-4H3,(H,45,50)/t23?,24-,26+,27?,43?/m1/s1.

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

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide has a molecular weight of 818.32 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide is sourced from PubChem (CID 135640552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).