(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione

C24H26ClNO5 — CID 118254221

IUPAC(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(C)CC(=O)CC1CNCc1ccccc1
InChIInChI=1S/C24H26ClNO5/c1-14-9-17(27)10-16(13-26-12-15-7-5-4-6-8-15)24(14)23(28)20-18(29-2)11-19(30-3)21(25)22(20)31-24/h4-8,11,14,16,26H,9-10,12-13H2,1-3H3
InChIKeyJHLFNCZAYRBAHQ-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.08
Rot. Bonds6

About (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione

(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione (PubChem CID 118254221) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione.

Molecular Properties

Compound Name(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
PubChem CID118254221
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(C)CC(=O)CC1CNCc1ccccc1
InChIInChI=1S/C24H26ClNO5/c1-14-9-17(27)10-16(13-26-12-15-7-5-4-6-8-15)24(14)23(28)20-18(29-2)11-19(30-3)21(25)22(20)31-24/h4-8,11,14,16,26H,9-10,12-13H2,1-3H3
InChIKeyJHLFNCZAYRBAHQ-UHFFFAOYSA-N
XLogP4.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56950846
(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
methyl 7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate
CID 123577969
methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate
CID 123209220
but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 144564060
(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
(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-phenylspiro[1-benzofuran-2,6'-4,4a,7,8-tetrahydro-3H-quinazoline]-2',3,5'-trione
CID 123431684
(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione
CID 118254103
7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093254
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate
CID 123744221

Frequently Asked Questions

What is the IUPAC name of (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The IUPAC name of (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione (CID 118254221) is (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione.
What is the SMILES notation for (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The canonical SMILES for (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(C)CC(=O)CC1CNCc1ccccc1.
What is the InChIKey of (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The InChIKey is JHLFNCZAYRBAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-14-9-17(27)10-16(13-26-12-15-7-5-4-6-8-15)24(14)23(28)20-18(29-2)11-19(30-3)21(25)22(20)31-24/h4-8,11,14,16,26H,9-10,12-13H2,1-3H3.
What are the key properties of (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione has a molecular weight of 443.93 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione is sourced from PubChem (CID 118254221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).