7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

C27H32Br2N2O2 — CID 163820084

IUPAC7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
SMILESBrc1ccc2c(c1)CNCC21CC1.CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C2(CC2)C1
InChIInChI=1S/C16H20BrNO2.C11H12BrN/c1-15(2,3)20-14(19)18-9-11-8-12(17)4-5-13(11)16(10-18)6-7-16;12-9-1-2-10-8(5-9)6-13-7-11(10)3-4-11/h4-5,8H,6-7,9-10H2,1-3H3;1-2,5,13H,3-4,6-7H2
InChIKeyNUPRAJDXYPISGZ-UHFFFAOYSA-N
MW576.37 g/mol
LogP6.82
Rot. Bonds

About 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (PubChem CID 163820084) has the molecular formula C27H32Br2N2O2 and a molecular weight of 576.37 g/mol. Its IUPAC name is 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Name7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
PubChem CID163820084
Molecular FormulaC27H32Br2N2O2
Molecular Weight576.37 g/mol
Exact Mass574.08
IUPAC Name7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
SMILESBrc1ccc2c(c1)CNCC21CC1.CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C2(CC2)C1
InChIInChI=1S/C16H20BrNO2.C11H12BrN/c1-15(2,3)20-14(19)18-9-11-8-12(17)4-5-13(11)16(10-18)6-7-16;12-9-1-2-10-8(5-9)6-13-7-11(10)3-4-11/h4-5,8H,6-7,9-10H2,1-3H3;1-2,5,13H,3-4,6-7H2
InChIKeyNUPRAJDXYPISGZ-UHFFFAOYSA-N
XLogP6.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.37
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate with MolForge

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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];hydrochloride
CID 155820090
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
7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]
CID 71304013
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 82387927
tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate
CID 154728130
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
CID 143192754
tert-butyl (5Z)-5-hydroxyimino-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 126662052
tert-butyl 4-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 83488478
1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
CID 58198070

Frequently Asked Questions

What is the IUPAC name of 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?
The IUPAC name of 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (CID 163820084) is 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is Brc1ccc2c(c1)CNCC21CC1.CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C2(CC2)C1.
What is the InChIKey of 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?
The InChIKey is NUPRAJDXYPISGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2.C11H12BrN/c1-15(2,3)20-14(19)18-9-11-8-12(17)4-5-13(11)16(10-18)6-7-16;12-9-1-2-10-8(5-9)6-13-7-11(10)3-4-11/h4-5,8H,6-7,9-10H2,1-3H3;1-2,5,13H,3-4,6-7H2.
What are the key properties of 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?
7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate has a molecular weight of 576.37 g/mol, XLogP of 6.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 163820084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).