1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid

C15H16N2O3 — CID 106766978

IUPAC1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCOC2)c2ccccc12
InChIInChI=1S/C15H16N2O3/c18-15(19)13-8-17-14(12-4-2-1-3-11(12)13)16-7-10-5-6-20-9-10/h1-4,8,10H,5-7,9H2,(H,16,17)(H,18,19)
InChIKeyCURUKBAHYPOZAO-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.38
Rot. Bonds4

About 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid

1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid (PubChem CID 106766978) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid
PubChem CID106766978
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCOC2)c2ccccc12
InChIInChI=1S/C15H16N2O3/c18-15(19)13-8-17-14(12-4-2-1-3-11(12)13)16-7-10-5-6-20-9-10/h1-4,8,10H,5-7,9H2,(H,16,17)(H,18,19)
InChIKeyCURUKBAHYPOZAO-UHFFFAOYSA-N
XLogP2.38
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106373085
3-(oxan-3-ylmethylamino)pyridazine-4-carboxylic acid
CID 80517608
8-bromo-N-[[(3R)-oxolan-3-yl]methyl]quinazolin-4-amine
CID 94415325
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
CID 106767433
4-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)phthalazin-1-amine
CID 165025420
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-[(1-methylpyrazol-4-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766904
6-methyl-4-(oxan-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81243824
3-bromo-5-methyl-N-(oxolan-3-ylmethyl)pyridin-2-amine
CID 105366780
3-(oxolan-3-ylmethylamino)pyridazine-4-carbothioamide
CID 80511281

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid (CID 106766978) is 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(NCC2CCOC2)c2ccccc12.
What is the InChIKey of 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid?
The InChIKey is CURUKBAHYPOZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15(19)13-8-17-14(12-4-2-1-3-11(12)13)16-7-10-5-6-20-9-10/h1-4,8,10H,5-7,9H2,(H,16,17)(H,18,19).
What are the key properties of 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid?
1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethylamino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).