7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C37H41ClN2O10 — CID 162946265

IUPAC7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(C(CC(=O)N2CC3CC(C2)C2CCCC(=O)N2C3)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
InChIInChI=1S/C37H41ClN2O10/c1-18-10-25(42)31(35(45)37(18)36(46)32-27(48-3)14-28(49-4)33(38)34(32)50-37)22(20-8-9-24(41)26(12-20)47-2)13-30(44)39-15-19-11-21(17-39)23-6-5-7-29(43)40(23)16-19/h8-9,12,14,18-19,21-23,41,45H,5-7,10-11,13,15-17H2,1-4H3
InChIKeyMMDISPAPOQOJNW-UHFFFAOYSA-N
MW709.19 g/mol
LogP4.84
Rot. Bonds7

About 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 162946265) has the molecular formula C37H41ClN2O10 and a molecular weight of 709.19 g/mol. Its IUPAC name is 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID162946265
Molecular FormulaC37H41ClN2O10
Molecular Weight709.19 g/mol
Exact Mass708.24
IUPAC Name7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(C(CC(=O)N2CC3CC(C2)C2CCCC(=O)N2C3)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
InChIInChI=1S/C37H41ClN2O10/c1-18-10-25(42)31(35(45)37(18)36(46)32-27(48-3)14-28(49-4)33(38)34(32)50-37)22(20-8-9-24(41)26(12-20)47-2)13-30(44)39-15-19-11-21(17-39)23-6-5-7-29(43)40(23)16-19/h8-9,12,14,18-19,21-23,41,45H,5-7,10-11,13,15-17H2,1-4H3
InChIKeyMMDISPAPOQOJNW-UHFFFAOYSA-N
XLogP4.84
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.19
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 162946265) is 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(C(CC(=O)N2CC3CC(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 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is MMDISPAPOQOJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN2O10/c1-18-10-25(42)31(35(45)37(18)36(46)32-27(48-3)14-28(49-4)33(38)34(32)50-37)22(20-8-9-24(41)26(12-20)47-2)13-30(44)39-15-19-11-21(17-39)23-6-5-7-29(43)40(23)16-19/h8-9,12,14,18-19,21-23,41,45H,5-7,10-11,13,15-17H2,1-4H3.
What are the key properties of 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 709.19 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)propyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 162946265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).