6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline

C17H22N2O2 — CID 942846

IUPAC6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline
SMILESCCOc1cc2cnc(N3CCCC3)cc2cc1OCC
InChIInChI=1S/C17H22N2O2/c1-3-20-15-9-13-11-17(19-7-5-6-8-19)18-12-14(13)10-16(15)21-4-2/h9-12H,3-8H2,1-2H3
InChIKeyCOSNEFIWIWUUSM-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.63
Rot. Bonds5

About 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline

6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline (PubChem CID 942846) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline
PubChem CID942846
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline
SMILESCCOc1cc2cnc(N3CCCC3)cc2cc1OCC
InChIInChI=1S/C17H22N2O2/c1-3-20-15-9-13-11-17(19-7-5-6-8-19)18-12-14(13)10-16(15)21-4-2/h9-12H,3-8H2,1-2H3
InChIKeyCOSNEFIWIWUUSM-UHFFFAOYSA-N
XLogP3.63
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline
CID 945660
4-(6,7-diethoxyisoquinolin-3-yl)morpholine
CID 944829
2-ethoxy-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 58336216
6,7-dimethyl-3-piperazin-1-ylisoquinoline;hydrochloride
CID 23321160
N-(2-ethoxyphenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868907
3-(4-ethylpiperazin-1-yl)isoquinoline;hydrochloride
CID 70138752
(1R)-1-[6-(azepan-1-yl)-4-methyl-3-pyridinyl]ethanamine
CID 124501966
(1S)-1-(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)ethanamine
CID 124501941
1-(2,6-diethoxyphenyl)piperidine
CID 12585905
1-(2-ethoxy-5-iodophenyl)pyrrolidine
CID 168515191
N-(1-ethoxypropan-2-yl)-6-pyrrolidin-1-ylpyridin-3-amine
CID 115922081
1-(5-bromo-4-methyl-2-pyridinyl)azepane
CID 53408181

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline?
The IUPAC name of 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline (CID 942846) is 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline.
What is the SMILES notation for 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline?
The canonical SMILES for 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline is CCOc1cc2cnc(N3CCCC3)cc2cc1OCC.
What is the InChIKey of 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline?
The InChIKey is COSNEFIWIWUUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-20-15-9-13-11-17(19-7-5-6-8-19)18-12-14(13)10-16(15)21-4-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline?
6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline has a molecular weight of 286.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-pyrrolidin-1-ylisoquinoline is sourced from PubChem (CID 942846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).