methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

C13H17NO3 — CID 82582407

IUPACmethyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(CCO)CC2
InChIInChI=1S/C13H17NO3/c1-17-13(16)11-3-2-10-4-5-14(6-7-15)9-12(10)8-11/h2-3,8,15H,4-7,9H2,1H3
InChIKeyWWMBPSWGSMBXBK-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.82
Rot. Bonds3

About methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 82582407) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID82582407
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(CCO)CC2
InChIInChI=1S/C13H17NO3/c1-17-13(16)11-3-2-10-4-5-14(6-7-15)9-12(10)8-11/h2-3,8,15H,4-7,9H2,1H3
InChIKeyWWMBPSWGSMBXBK-UHFFFAOYSA-N
XLogP0.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995
methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 67164447
propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170959483
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
N-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 26396591
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10321305
methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 66598169

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 82582407) is methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is COC(=O)c1ccc2c(c1)CN(CCO)CC2.
What is the InChIKey of methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is WWMBPSWGSMBXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(16)11-3-2-10-4-5-14(6-7-15)9-12(10)8-11/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 82582407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).