1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid

C16H18N2O3 — CID 43613541

IUPAC1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid
SMILESCCC1COCCN1c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H18N2O3/c1-2-12-10-21-8-7-18(12)15-13-6-4-3-5-11(13)9-14(17-15)16(19)20/h3-6,9,12H,2,7-8,10H2,1H3,(H,19,20)
InChIKeyVEABSMFHSPXDQM-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.55
Rot. Bonds3

About 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid

1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid (PubChem CID 43613541) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid
PubChem CID43613541
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid
SMILESCCC1COCCN1c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H18N2O3/c1-2-12-10-21-8-7-18(12)15-13-6-4-3-5-11(13)9-14(17-15)16(19)20/h3-6,9,12H,2,7-8,10H2,1H3,(H,19,20)
InChIKeyVEABSMFHSPXDQM-UHFFFAOYSA-N
XLogP2.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
CID 61407165
1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 61421652
1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
CID 54882410
4-(3-ethylmorpholin-4-yl)cinnoline-3-carboxylic acid
CID 64622488
3-ethyl-4-phenylmorpholine
CID 154695616
1-[2-[(3R)-3-ethylmorpholin-4-yl]phenyl]ethanone
CID 5325728
1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
CID 43343329
2-[2-(3-ethylmorpholin-4-yl)quinolin-3-yl]ethanamine
CID 63782736
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid
CID 115560176
4-(6-chloro-2-pyridinyl)-3-ethylmorpholine
CID 63585973
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid
CID 43343434
6-[3-(hydroxymethyl)morpholin-4-yl]-5-nitropyridine-2-carboxylic acid
CID 114404726

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid (CID 43613541) is 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid is CCC1COCCN1c1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid?
The InChIKey is VEABSMFHSPXDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-12-10-21-8-7-18(12)15-13-6-4-3-5-11(13)9-14(17-15)16(19)20/h3-6,9,12H,2,7-8,10H2,1H3,(H,19,20).
What are the key properties of 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid?
1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43613541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).