dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate

C33H37NO4 — CID 177411510

IUPACdimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2Cc3cc(C)ccc3C(C)(C)C2N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C33H37NO4/c1-22-16-17-27-25(18-22)19-26-20-33(30(35)37-4,31(36)38-5)29(24-14-10-7-11-15-24)34(28(26)32(27,2)3)21-23-12-8-6-9-13-23/h6-18,26,28-29H,19-21H2,1-5H3
InChIKeyZYVVKNQJRHKANI-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.79
Rot. Bonds5

About dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate

dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate (PubChem CID 177411510) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
PubChem CID177411510
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Namedimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2Cc3cc(C)ccc3C(C)(C)C2N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C33H37NO4/c1-22-16-17-27-25(18-22)19-26-20-33(30(35)37-4,31(36)38-5)29(24-14-10-7-11-15-24)34(28(26)32(27,2)3)21-23-12-8-6-9-13-23/h6-18,26,28-29H,19-21H2,1-5H3
InChIKeyZYVVKNQJRHKANI-UHFFFAOYSA-N
XLogP5.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
CID 177394409
dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
CID 177449164
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate
CID 154714296
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
methyl (3R)-3-benzyl-7-methyl-2,4-dihydro-1H-quinoline-3-carboxylate
CID 164673470
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate (CID 177411510) is dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2Cc3cc(C)ccc3C(C)(C)C2N(Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The InChIKey is ZYVVKNQJRHKANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-22-16-17-27-25(18-22)19-26-20-33(30(35)37-4,31(36)38-5)29(24-14-10-7-11-15-24)34(28(26)32(27,2)3)21-23-12-8-6-9-13-23/h6-18,26,28-29H,19-21H2,1-5H3.
What are the key properties of dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate has a molecular weight of 511.66 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate is sourced from PubChem (CID 177411510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).