(2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one

C25H25ClN2O6 — CID 118263280

IUPAC(2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one
SMILESCOc1ccccc1-c1c2c(nn1C)C[C@@H](C)[C@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)[C@@H]2O
InChIInChI=1S/C25H25ClN2O6/c1-12-10-14-18(21(28(2)27-14)13-8-6-7-9-15(13)31-3)23(29)25(12)24(30)19-16(32-4)11-17(33-5)20(26)22(19)34-25/h6-9,11-12,23,29H,10H2,1-5H3/t12-,23-,25+/m1/s1
InChIKeyBLGBCZWFQGIQGW-XEVNHFDOSA-N
MW484.94 g/mol
LogP4.01
Rot. Bonds4

About (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one

(2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one (PubChem CID 118263280) has the molecular formula C25H25ClN2O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one.

Molecular Properties

Compound Name(2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one
PubChem CID118263280
Molecular FormulaC25H25ClN2O6
Molecular Weight484.94 g/mol
Exact Mass484.14
IUPAC Name(2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one
SMILESCOc1ccccc1-c1c2c(nn1C)C[C@@H](C)[C@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)[C@@H]2O
InChIInChI=1S/C25H25ClN2O6/c1-12-10-14-18(21(28(2)27-14)13-8-6-7-9-15(13)31-3)23(29)25(12)24(30)19-16(32-4)11-17(33-5)20(26)22(19)34-25/h6-9,11-12,23,29H,10H2,1-5H3/t12-,23-,25+/m1/s1
InChIKeyBLGBCZWFQGIQGW-XEVNHFDOSA-N
XLogP4.01
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one with MolForge

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Related Compounds

(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione
CID 73332239
(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
(2S,6'R)-4'-amino-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3'-[methylamino(phenyl)methyl]spiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 118267088
(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 118254221
propan-2-yl (2S,7'S)-7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
CID 73330768
propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
CID 118254089
but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 144564060
(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 144564070
(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
CID 118254146
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254226

Frequently Asked Questions

What is the IUPAC name of (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one?
The IUPAC name of (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one (CID 118263280) is (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one.
What is the SMILES notation for (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one?
The canonical SMILES for (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one is COc1ccccc1-c1c2c(nn1C)C[C@@H](C)[C@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)[C@@H]2O.
What is the InChIKey of (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one?
The InChIKey is BLGBCZWFQGIQGW-XEVNHFDOSA-N. The full InChI is InChI=1S/C25H25ClN2O6/c1-12-10-14-18(21(28(2)27-14)13-8-6-7-9-15(13)31-3)23(29)25(12)24(30)19-16(32-4)11-17(33-5)20(26)22(19)34-25/h6-9,11-12,23,29H,10H2,1-5H3/t12-,23-,25+/m1/s1.
What are the key properties of (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one?
(2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one has a molecular weight of 484.94 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one is sourced from PubChem (CID 118263280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).