methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride

C13H18ClNO3 — CID 86691062

IUPACmethyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)C1Cc2cc(O)ccc2C(C)(C)N1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-13(2)10-5-4-9(15)6-8(10)7-11(14-13)12(16)17-3;/h4-6,11,14-15H,7H2,1-3H3;1H
InChIKeyKLPIZYXNPCRCQP-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.74
Rot. Bonds1

About methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride

methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride (PubChem CID 86691062) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride
PubChem CID86691062
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)C1Cc2cc(O)ccc2C(C)(C)N1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-13(2)10-5-4-9(15)6-8(10)7-11(14-13)12(16)17-3;/h4-6,11,14-15H,7H2,1-3H3;1H
InChIKeyKLPIZYXNPCRCQP-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride (CID 86691062) is methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride is COC(=O)C1Cc2cc(O)ccc2C(C)(C)N1.Cl.
What is the InChIKey of methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is KLPIZYXNPCRCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-13(2)10-5-4-9(15)6-8(10)7-11(14-13)12(16)17-3;/h4-6,11,14-15H,7H2,1-3H3;1H.
What are the key properties of methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride?
methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 86691062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).