ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C13H17NO2 — CID 168897909

IUPACethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccc(C)cc2C1
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)14-7-6-11-5-4-10(2)8-12(11)9-14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyIZQUPCGUNAVBLJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.51
Rot. Bonds1

About ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 168897909) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID168897909
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccc(C)cc2C1
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)14-7-6-11-5-4-10(2)8-12(11)9-14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyIZQUPCGUNAVBLJ-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 129229113
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
ethyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 23394084
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982292
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504
ethane;2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 171523229
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
methyl 2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582376
methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 168897909) is ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2ccc(C)cc2C1.
What is the InChIKey of ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IZQUPCGUNAVBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-13(15)14-7-6-11-5-4-10(2)8-12(11)9-14/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 168897909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).