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

C31H30ClNO7 — CID 123577969

IUPACmethyl 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
SMILESCOC(=O)C1CC(c2ccc3ccccc3c2)C2C(=O)CC(C)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2N1
InChIInChI=1S/C31H30ClNO7/c1-15-11-21(34)24-19(18-10-9-16-7-5-6-8-17(16)12-18)13-20(30(36)39-4)33-28(24)31(15)29(35)25-22(37-2)14-23(38-3)26(32)27(25)40-31/h5-10,12,14-15,19-20,24,28,33H,11,13H2,1-4H3
InChIKeyHGFXETRTCKQEKZ-UHFFFAOYSA-N
MW564.03 g/mol
LogP4.74
Rot. Bonds4

About 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

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 (PubChem CID 123577969) has the molecular formula C31H30ClNO7 and a molecular weight of 564.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123577969
Molecular FormulaC31H30ClNO7
Molecular Weight564.03 g/mol
Exact Mass563.17
IUPAC Namemethyl 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
SMILESCOC(=O)C1CC(c2ccc3ccccc3c2)C2C(=O)CC(C)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2N1
InChIInChI=1S/C31H30ClNO7/c1-15-11-21(34)24-19(18-10-9-16-7-5-6-8-17(16)12-18)13-20(30(36)39-4)33-28(24)31(15)29(35)25-22(37-2)14-23(38-3)26(32)27(25)40-31/h5-10,12,14-15,19-20,24,28,33H,11,13H2,1-4H3
InChIKeyHGFXETRTCKQEKZ-UHFFFAOYSA-N
XLogP4.74
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.03
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

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
(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate
CID 118254160
(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 118254221
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
(6S,7S)-7'-chloro-2-(hydroxymethyl)-4',6'-dimethoxy-7-methyl-4-phenylspiro[1,2,3,4,7,8-hexahydroquinoline-6,2'-1-benzofuran]-3',5-dione
CID 73330767
(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
(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
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3-chloro-4-hydroxyphenyl)propanoate
CID 125429127
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide
CID 118254198
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CC(c2ccc3ccccc3c2)C2C(=O)CC(C)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2N1.
What is the InChIKey of 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?
The InChIKey is HGFXETRTCKQEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO7/c1-15-11-21(34)24-19(18-10-9-16-7-5-6-8-17(16)12-18)13-20(30(36)39-4)33-28(24)31(15)29(35)25-22(37-2)14-23(38-3)26(32)27(25)40-31/h5-10,12,14-15,19-20,24,28,33H,11,13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 564.03 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123577969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).