ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate

C19H26N2O4 — CID 12812987

IUPACethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cn(CCN(CC)CC)c(=O)c2cc(OC)ccc12
InChIInChI=1S/C19H26N2O4/c1-5-20(6-2)10-11-21-13-17(19(23)25-7-3)15-9-8-14(24-4)12-16(15)18(21)22/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyFTVGSEQBBZTXPY-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.53
Rot. Bonds8

About ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate

ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate (PubChem CID 12812987) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate
PubChem CID12812987
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cn(CCN(CC)CC)c(=O)c2cc(OC)ccc12
InChIInChI=1S/C19H26N2O4/c1-5-20(6-2)10-11-21-13-17(19(23)25-7-3)15-9-8-14(24-4)12-16(15)18(21)22/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyFTVGSEQBBZTXPY-UHFFFAOYSA-N
XLogP2.53
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 5322764
4-[(4-cyclohexylpiperazin-1-yl)carbonyl]-2-isobutyl-6,7-dimethoxyisoquinolin-1(2H)-one
CID 3242443
Ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149378
N-(4-methoxybenzyl)-1-oxo-1H-isochromene-4-carboxamide
CID 4179797
3-((dimethylamino)methyl)-6-methoxy-2-methyl-4-phenylisoquinolin-1(2H)-one
CID 9840150
3-(Aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
CID 22175534
6-Methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
7-[3-(Diethylamino)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 141485889
2-Methyl-7-(3-pyrrolidin-1-ylpropoxy)-3,4-dihydroisoquinolin-1-one
CID 141485892
2-Methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
CID 141485893
Ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate
CID 700567
5-methoxy-2-(2-oxo-2-(piperidin-1-yl)ethyl)isoquinolin-1(2H)-one
CID 2145341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate (CID 12812987) is ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate is CCOC(=O)c1cn(CCN(CC)CC)c(=O)c2cc(OC)ccc12.
What is the InChIKey of ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate?
The InChIKey is FTVGSEQBBZTXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-20(6-2)10-11-21-13-17(19(23)25-7-3)15-9-8-14(24-4)12-16(15)18(21)22/h8-9,12-13H,5-7,10-11H2,1-4H3.
What are the key properties of ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate?
ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 12812987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).