(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

C24H29ClN2O5 — CID 118267088

IUPAC(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
SMILESCNC(c1ccccc1)C1C(N)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1O
InChIInChI=1S/C24H29ClN2O5/c1-12-10-14(26)17(20(27-2)13-8-6-5-7-9-13)22(28)24(12)23(29)18-15(30-3)11-16(31-4)19(25)21(18)32-24/h5-9,11-12,14,17,20,22,27-28H,10,26H2,1-4H3/t12-,14?,17?,20?,22?,24+/m1/s1
InChIKeyCMVAHHIRADVLGP-CMZRAPRESA-N
MW460.96 g/mol
LogP2.98
Rot. Bonds5

About (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

(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 (PubChem CID 118267088) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118267088
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Name(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
SMILESCNC(c1ccccc1)C1C(N)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1O
InChIInChI=1S/C24H29ClN2O5/c1-12-10-14(26)17(20(27-2)13-8-6-5-7-9-13)22(28)24(12)23(29)18-15(30-3)11-16(31-4)19(25)21(18)32-24/h5-9,11-12,14,17,20,22,27-28H,10,26H2,1-4H3/t12-,14?,17?,20?,22?,24+/m1/s1
InChIKeyCMVAHHIRADVLGP-CMZRAPRESA-N
XLogP2.98
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 118254221
(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 144564070
(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,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
CID 118254078
(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
but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 144564060
(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'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56950846
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
2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide
CID 163036289
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(c1ccccc1)C1C(N)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1O.
What is the InChIKey of (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?
The InChIKey is CMVAHHIRADVLGP-CMZRAPRESA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-12-10-14(26)17(20(27-2)13-8-6-5-7-9-13)22(28)24(12)23(29)18-15(30-3)11-16(31-4)19(25)21(18)32-24/h5-9,11-12,14,17,20,22,27-28H,10,26H2,1-4H3/t12-,14?,17?,20?,22?,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.96 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118267088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).