(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

C17H22N4O3 — CID 164641086

IUPAC(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H](C)Cn1cncn1)CC2
InChIInChI=1S/C17H22N4O3/c1-12(8-21-11-18-10-19-21)17(22)20-5-4-13-6-15(23-2)16(24-3)7-14(13)9-20/h6-7,10-12H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyPFOZUADSMQDNQI-LBPRGKRZSA-N
MW330.39 g/mol
LogP1.52
Rot. Bonds5

About (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 164641086) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID164641086
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H](C)Cn1cncn1)CC2
InChIInChI=1S/C17H22N4O3/c1-12(8-21-11-18-10-19-21)17(22)20-5-4-13-6-15(23-2)16(24-3)7-14(13)9-20/h6-7,10-12H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyPFOZUADSMQDNQI-LBPRGKRZSA-N
XLogP1.52
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120983721
(2R)-2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 103793923
3-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide;hydrochloride
CID 119955874
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one
CID 162997289
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110298798
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 164641086) is (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is COc1cc2c(cc1OC)CN(C(=O)[C@@H](C)Cn1cncn1)CC2.
What is the InChIKey of (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is PFOZUADSMQDNQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(8-21-11-18-10-19-21)17(22)20-5-4-13-6-15(23-2)16(24-3)7-14(13)9-20/h6-7,10-12H,4-5,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 330.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 164641086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).