tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H26BrNO3 — CID 18800042

IUPACtert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc2c(c1)C(Cc1ccc(Br)cc1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H26BrNO3/c1-22(2,3)27-21(25)24-12-11-16-7-10-18(26-4)14-19(16)20(24)13-15-5-8-17(23)9-6-15/h5-10,14,20H,11-13H2,1-4H3
InChIKeyPYMFTCXMDQZNHW-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.53
Rot. Bonds3

About tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 18800042) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID18800042
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Nametert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc2c(c1)C(Cc1ccc(Br)cc1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H26BrNO3/c1-22(2,3)27-21(25)24-12-11-16-7-10-18(26-4)14-19(16)20(24)13-15-5-8-17(23)9-6-15/h5-10,14,20H,11-13H2,1-4H3
InChIKeyPYMFTCXMDQZNHW-UHFFFAOYSA-N
XLogP5.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 21085640
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl 6,7-diacetyl-1-[[4-(4-acetyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 24991418
tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 11517348
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
CID 69353408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 18800042) is tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc2c(c1)C(Cc1ccc(Br)cc1)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PYMFTCXMDQZNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-22(2,3)27-21(25)24-12-11-16-7-10-18(26-4)14-19(16)20(24)13-15-5-8-17(23)9-6-15/h5-10,14,20H,11-13H2,1-4H3.
What are the key properties of tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 18800042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).