trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate

C22H25NO6 — CID 91396234

IUPACtrimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CC(c3ccccc3)N(C(=O)OC)CC2=C(C)C1
InChIInChI=1S/C22H25NO6/c1-13-10-16(20(24)27-2)19(21(25)28-3)15-11-18(14-8-6-5-7-9-14)23(12-17(13)15)22(26)29-4/h5-9,15,18H,10-12H2,1-4H3
InChIKeyUXHSTISWZYLIEW-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.18
Rot. Bonds3

About trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate

trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate (PubChem CID 91396234) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate
PubChem CID91396234
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Nametrimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CC(c3ccccc3)N(C(=O)OC)CC2=C(C)C1
InChIInChI=1S/C22H25NO6/c1-13-10-16(20(24)27-2)19(21(25)28-3)15-11-18(14-8-6-5-7-9-14)23(12-17(13)15)22(26)29-4/h5-9,15,18H,10-12H2,1-4H3
InChIKeyUXHSTISWZYLIEW-UHFFFAOYSA-N
XLogP3.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[2-(4-Fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 69031349
methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
CID 70924538
methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
CID 70950098
1-O-tert-butyl 3-O-methyl 2-(4-fluorophenyl)piperidine-1,3-dicarboxylate
CID 141660082
methyl 2-[8-(4-fluorophenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]acetate
CID 172266373
Methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
CID 11080718
Trimethyl 2-phenyl-2,5-dihydropyrrole-1,3,4-tricarboxylate
CID 13585037
diethyl (4R)-2-methylidene-4-[(2R)-1-[(1S)-1-phenylethyl]piperidin-2-yl]pentanedioate
CID 24179082
cis-1-Tert-butoxycarbonyl-6-phenyl-piperidine-3-carboxylic acid
CID 93478640
dimethyl 2-benzyl-3-phenyl-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dicarboxylate
CID 101556373
methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 134837015
dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate
CID 134922785

Frequently Asked Questions

What is the IUPAC name of trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate?
The IUPAC name of trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate (CID 91396234) is trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate.
What is the SMILES notation for trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate?
The canonical SMILES for trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate is COC(=O)C1=C(C(=O)OC)C2CC(c3ccccc3)N(C(=O)OC)CC2=C(C)C1.
What is the InChIKey of trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate?
The InChIKey is UXHSTISWZYLIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-13-10-16(20(24)27-2)19(21(25)28-3)15-11-18(14-8-6-5-7-9-14)23(12-17(13)15)22(26)29-4/h5-9,15,18H,10-12H2,1-4H3.
What are the key properties of trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate?
trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate is sourced from PubChem (CID 91396234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).