dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate

C39H35NO6 — CID 10651424

IUPACdimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C(c2ccc(C)cc2)C=C2c3cc(OC)c(OC)cc3CCN21
InChIInChI=1S/C39H35NO6/c1-23-14-16-24(17-15-23)31-22-32-28-21-34(44-3)33(43-2)20-25(28)18-19-40(32)36(38(42)46-5)35(37(41)45-4)39(31)29-12-8-6-10-26(29)27-11-7-9-13-30(27)39/h6-17,20-22,31H,18-19H2,1-5H3
InChIKeyBKLNCQXXQIAUAM-UHFFFAOYSA-N
MW613.71 g/mol
LogP6.58
Rot. Bonds5

About dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate

dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate (PubChem CID 10651424) has the molecular formula C39H35NO6 and a molecular weight of 613.71 g/mol. Its IUPAC name is dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate
PubChem CID10651424
Molecular FormulaC39H35NO6
Molecular Weight613.71 g/mol
Exact Mass613.25
IUPAC Namedimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C(c2ccc(C)cc2)C=C2c3cc(OC)c(OC)cc3CCN21
InChIInChI=1S/C39H35NO6/c1-23-14-16-24(17-15-23)31-22-32-28-21-34(44-3)33(43-2)20-25(28)18-19-40(32)36(38(42)46-5)35(37(41)45-4)39(31)29-12-8-6-10-26(29)27-11-7-9-13-30(27)39/h6-17,20-22,31H,18-19H2,1-5H3
InChIKeyBKLNCQXXQIAUAM-UHFFFAOYSA-N
XLogP6.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile
CID 12966697
2-(4-fluorophenyl)-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-one
CID 4909570
(13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 7678692
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92541937
(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid
CID 139038332
methyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate
CID 10825029
methyl 3-(3,5-dimethylphenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464199
(3R)-4'-amino-9',10'-dimethoxy-7-methyl-2-oxospiro[1H-indole-3,2'-6,7-dihydrobenzo[a]quinolizine]-3'-carbonitrile
CID 7710168
methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 135012018
[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate
CID 58752871
[6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945040
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004

Frequently Asked Questions

What is the IUPAC name of dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate?
The IUPAC name of dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate (CID 10651424) is dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate?
The canonical SMILES for dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C(c2ccc(C)cc2)C=C2c3cc(OC)c(OC)cc3CCN21.
What is the InChIKey of dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate?
The InChIKey is BKLNCQXXQIAUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO6/c1-23-14-16-24(17-15-23)31-22-32-28-21-34(44-3)33(43-2)20-25(28)18-19-40(32)36(38(42)46-5)35(37(41)45-4)39(31)29-12-8-6-10-26(29)27-11-7-9-13-30(27)39/h6-17,20-22,31H,18-19H2,1-5H3.
What are the key properties of dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate?
dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate has a molecular weight of 613.71 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate is sourced from PubChem (CID 10651424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).