4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid

C17H18N2O4 — CID 120543387

IUPAC4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cncc2ccccc12
InChIInChI=1S/C17H18N2O4/c20-15(14-10-18-9-12-3-1-2-4-13(12)14)19-11-17(16(21)22)5-7-23-8-6-17/h1-4,9-10H,5-8,11H2,(H,19,20)(H,21,22)
InChIKeyUTBFBFLQOAVZRH-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.85
Rot. Bonds4

About 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid

4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid (PubChem CID 120543387) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
PubChem CID120543387
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cncc2ccccc12
InChIInChI=1S/C17H18N2O4/c20-15(14-10-18-9-12-3-1-2-4-13(12)14)19-11-17(16(21)22)5-7-23-8-6-17/h1-4,9-10H,5-8,11H2,(H,19,20)(H,21,22)
InChIKeyUTBFBFLQOAVZRH-UHFFFAOYSA-N
XLogP1.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone
CID 116603074
4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542666
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541744
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
4-[[(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543413
4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543132
4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 166295834
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541919
4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542116

Frequently Asked Questions

What is the IUPAC name of 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid (CID 120543387) is 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1cncc2ccccc12.
What is the InChIKey of 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is UTBFBFLQOAVZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-15(14-10-18-9-12-3-1-2-4-13(12)14)19-11-17(16(21)22)5-7-23-8-6-17/h1-4,9-10H,5-8,11H2,(H,19,20)(H,21,22).
What are the key properties of 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid?
4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).