2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C35H42ClN3O10 — CID 135640152

About 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 135640152) has the molecular formula C35H42ClN3O10 and a molecular weight of 700.19 g/mol. Its IUPAC name is 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• PubChem CID: 135640152
• Molecular Formula: C35H42ClN3O10
• Molecular Weight: 700.19 g/mol
• Exact Mass: 699.26
• IUPAC Name: 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• SMILES: COc1cc(C(CC(=O)N2CCCN(CC(=O)N(C)C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O
• InChI: InChI=1S/C35H42ClN3O10/c1-19-14-23(41)29(33(44)35(19)34(45)30-25(47-5)17-26(48-6)31(36)32(30)49-35)21(20-8-9-22(40)24(15-20)46-4)16-27(42)39-11-7-10-38(12-13-39)18-28(43)37(2)3/h8-9,15,17,19,21,40,44H,7,10-14,16,18H2,1-6H3/t19-,21?,35+/m1/s1
• InChIKey: YTDRUJJSGXYICX-FCZPWXHGSA-N
• XLogP: 3.60
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.19
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 135640152) is 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is COc1cc(C(CC(=O)N2CCCN(CC(=O)N(C)C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O.

What is the InChIKey of 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?

The InChIKey is YTDRUJJSGXYICX-FCZPWXHGSA-N. The full InChI is InChI=1S/C35H42ClN3O10/c1-19-14-23(41)29(33(44)35(19)34(45)30-25(47-5)17-26(48-6)31(36)32(30)49-35)21(20-8-9-22(40)24(15-20)46-4)16-27(42)39-11-7-10-38(12-13-39)18-28(43)37(2)3/h8-9,15,17,19,21,40,44H,7,10-14,16,18H2,1-6H3/t19-,21?,35+/m1/s1.

What are the key properties of 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?

2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 700.19 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 135640152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).