2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide

C42H42ClN3O10 — CID 171157969

About 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide

2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide (PubChem CID 171157969) has the molecular formula C42H42ClN3O10 and a molecular weight of 784.26 g/mol. Its IUPAC name is 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide
• PubChem CID: 171157969
• Molecular Formula: C42H42ClN3O10
• Molecular Weight: 784.26 g/mol
• Exact Mass: 783.26
• IUPAC Name: 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide
• SMILES: COc1ccc(-c2oc3c(c2CC(=O)NCCCC(=O)N2CC4CC(C2)c2cccc(=O)n2C4)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1
• InChI: InChI=1S/C42H42ClN3O10/c1-22-15-30-35(40(50)42(22)41(51)36-29(53-3)18-31(54-4)37(43)39(36)56-42)27(38(55-30)24-10-12-26(52-2)13-11-24)17-32(47)44-14-6-9-33(48)45-19-23-16-25(21-45)28-7-5-8-34(49)46(28)20-23/h5,7-8,10-13,18,22-23,25H,6,9,14-17,19-21H2,1-4H3,(H,44,47)/t22-,23?,25?,42+/m1/s1
• InChIKey: JVUFIFFGNCIDMP-IXFBUZFTSA-N
• XLogP: 5.26
• TPSA: 155.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.26
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide?

The IUPAC name of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide (CID 171157969) is 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide.

What is the SMILES notation for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide?

The canonical SMILES for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide is COc1ccc(-c2oc3c(c2CC(=O)NCCCC(=O)N2CC4CC(C2)c2cccc(=O)n2C4)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1.

What is the InChIKey of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide?

The InChIKey is JVUFIFFGNCIDMP-IXFBUZFTSA-N. The full InChI is InChI=1S/C42H42ClN3O10/c1-22-15-30-35(40(50)42(22)41(51)36-29(53-3)18-31(54-4)37(43)39(36)56-42)27(38(55-30)24-10-12-26(52-2)13-11-24)17-32(47)44-14-6-9-33(48)45-19-23-16-25(21-45)28-7-5-8-34(49)46(28)20-23/h5,7-8,10-13,18,22-23,25H,6,9,14-17,19-21H2,1-4H3,(H,44,47)/t22-,23?,25?,42+/m1/s1.

What are the key properties of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide?

2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide has a molecular weight of 784.26 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]acetamide is sourced from PubChem (CID 171157969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).