tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate

C34H47BrN2O6 — CID 163980694

IUPACtert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1.COC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2(C)C
InChIInChI=1S/C18H25NO4.C16H22BrNO2/c1-17(2,3)23-16(21)19-10-13-9-12(15(20)22-6)7-8-14(13)18(4,5)11-19;1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h7-9H,10-11H2,1-6H3;6-8H,9-10H2,1-5H3
InChIKeySYCPHPMGQNODQS-UHFFFAOYSA-N
MW659.66 g/mol
LogP7.98
Rot. Bonds1

About tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate

tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate (PubChem CID 163980694) has the molecular formula C34H47BrN2O6 and a molecular weight of 659.66 g/mol. Its IUPAC name is tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
PubChem CID163980694
Molecular FormulaC34H47BrN2O6
Molecular Weight659.66 g/mol
Exact Mass658.26
IUPAC Nametert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1.COC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2(C)C
InChIInChI=1S/C18H25NO4.C16H22BrNO2/c1-17(2,3)23-16(21)19-10-13-9-12(15(20)22-6)7-8-14(13)18(4,5)11-19;1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h7-9H,10-11H2,1-6H3;6-8H,9-10H2,1-5H3
InChIKeySYCPHPMGQNODQS-UHFFFAOYSA-N
XLogP7.98
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 163820084
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114
tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 121283517
dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645026
1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
CID 58198070
tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 168581213
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate?
The IUPAC name of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate (CID 163980694) is tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate.
What is the SMILES notation for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate?
The canonical SMILES for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1.COC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2(C)C.
What is the InChIKey of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate?
The InChIKey is SYCPHPMGQNODQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4.C16H22BrNO2/c1-17(2,3)23-16(21)19-10-13-9-12(15(20)22-6)7-8-14(13)18(4,5)11-19;1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h7-9H,10-11H2,1-6H3;6-8H,9-10H2,1-5H3.
What are the key properties of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate?
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate has a molecular weight of 659.66 g/mol, XLogP of 7.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 163980694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).