tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H30N2O3 — CID 112721564

IUPACtert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOc1cc2c(cc1CN(C)C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H30N2O3/c1-7-23-17-11-15-13-21(18(22)24-19(2,3)4)9-8-14(15)10-16(17)12-20(5)6/h10-11H,7-9,12-13H2,1-6H3
InChIKeyBZARNZIXAHMSJC-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721564) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID112721564
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOc1cc2c(cc1CN(C)C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H30N2O3/c1-7-23-17-11-15-13-21(18(22)24-19(2,3)4)9-8-14(15)10-16(17)12-20(5)6/h10-11H,7-9,12-13H2,1-6H3
InChIKeyBZARNZIXAHMSJC-UHFFFAOYSA-N
XLogP3.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167656449
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
1-(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N-dimethylmethanamine
CID 112721484
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050
tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate
CID 172557502
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119693103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721564) is tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOc1cc2c(cc1CN(C)C)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BZARNZIXAHMSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-7-23-17-11-15-13-21(18(22)24-19(2,3)4)9-8-14(15)10-16(17)12-20(5)6/h10-11H,7-9,12-13H2,1-6H3.
What are the key properties of tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).