dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate

C23H32BrNO6 — CID 12000035

IUPACdipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)C1c2cc(Br)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32BrNO6/c1-13(2)29-20(26)18(21(27)30-14(3)4)19-17-12-16(24)9-8-15(17)10-11-25(19)22(28)31-23(5,6)7/h8-9,12-14,18-19H,10-11H2,1-7H3
InChIKeyQJJYVNWYWOSPIQ-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.80
Rot. Bonds5

About dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate

dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate (PubChem CID 12000035) has the molecular formula C23H32BrNO6 and a molecular weight of 498.41 g/mol. Its IUPAC name is dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
PubChem CID12000035
Molecular FormulaC23H32BrNO6
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Namedipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)C1c2cc(Br)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32BrNO6/c1-13(2)29-20(26)18(21(27)30-14(3)4)19-17-12-16(24)9-8-15(17)10-11-25(19)22(28)31-23(5,6)7/h8-9,12-14,18-19H,10-11H2,1-7H3
InChIKeyQJJYVNWYWOSPIQ-UHFFFAOYSA-N
XLogP4.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 58402671
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332779
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18800042
7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane
CID 67942184
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
CID 117275355
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate (CID 12000035) is dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)C1c2cc(Br)ccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The InChIKey is QJJYVNWYWOSPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO6/c1-13(2)29-20(26)18(21(27)30-14(3)4)19-17-12-16(24)9-8-15(17)10-11-25(19)22(28)31-23(5,6)7/h8-9,12-14,18-19H,10-11H2,1-7H3.
What are the key properties of dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate has a molecular weight of 498.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate is sourced from PubChem (CID 12000035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).