(1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C17H22BrN5O3 — CID 175136656

IUPAC(1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)n1cc(COc2ccc(Br)c3c2[C@@H](CN)N(C(=O)O)CC3)nn1
InChIInChI=1S/C17H22BrN5O3/c1-10(2)23-8-11(20-21-23)9-26-15-4-3-13(18)12-5-6-22(17(24)25)14(7-19)16(12)15/h3-4,8,10,14H,5-7,9,19H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeySEVYOPATHHDPSC-CQSZACIVSA-N
MW424.30 g/mol
LogP2.74
Rot. Bonds5

About (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175136656) has the molecular formula C17H22BrN5O3 and a molecular weight of 424.30 g/mol. Its IUPAC name is (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175136656
Molecular FormulaC17H22BrN5O3
Molecular Weight424.30 g/mol
Exact Mass423.09
IUPAC Name(1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)n1cc(COc2ccc(Br)c3c2[C@@H](CN)N(C(=O)O)CC3)nn1
InChIInChI=1S/C17H22BrN5O3/c1-10(2)23-8-11(20-21-23)9-26-15-4-3-13(18)12-5-6-22(17(24)25)14(7-19)16(12)15/h3-4,8,10,14H,5-7,9,19H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeySEVYOPATHHDPSC-CQSZACIVSA-N
XLogP2.74
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156770413
(4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one
CID 175927952
2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598610
(1R)-2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598614
2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175135074
(1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598660
2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
CID 175927807
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-cyano-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 162424111
(2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one
CID 124938551
cis-(1S,2R)-2-[5-bromo-8-[(2-ethyltriazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170099011
(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598499
tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166928084

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175136656) is (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)n1cc(COc2ccc(Br)c3c2[C@@H](CN)N(C(=O)O)CC3)nn1.
What is the InChIKey of (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is SEVYOPATHHDPSC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22BrN5O3/c1-10(2)23-8-11(20-21-23)9-26-15-4-3-13(18)12-5-6-22(17(24)25)14(7-19)16(12)15/h3-4,8,10,14H,5-7,9,19H2,1-2H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 424.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(aminomethyl)-5-bromo-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175136656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).