3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid

C16H17NO3 — CID 103719490

IUPAC3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc3ncccc3c2)CCCOC1
InChIInChI=1S/C16H17NO3/c18-15(19)16(6-2-8-20-11-16)10-12-4-5-14-13(9-12)3-1-7-17-14/h1,3-5,7,9H,2,6,8,10-11H2,(H,18,19)
InChIKeyBWKBGHBMHIMVPS-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.66
Rot. Bonds3

About 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid

3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid (PubChem CID 103719490) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid
PubChem CID103719490
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc3ncccc3c2)CCCOC1
InChIInChI=1S/C16H17NO3/c18-15(19)16(6-2-8-20-11-16)10-12-4-5-14-13(9-12)3-1-7-17-14/h1,3-5,7,9H,2,6,8,10-11H2,(H,18,19)
InChIKeyBWKBGHBMHIMVPS-UHFFFAOYSA-N
XLogP2.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(quinolin-6-ylmethyl)cyclopropane-1-carboxylic acid
CID 79425635
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 103748152
[1-(quinolin-6-ylmethyl)cyclopropyl]methanamine
CID 116997369
6-(1,3-dioxolan-2-ylmethyl)quinoline
CID 165178213
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
[1-(quinolin-6-ylmethylamino)cyclobutyl]methanol
CID 113263671
2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441723
1-(quinoline-6-carbonylamino)cyclobutane-1-carboxylic acid
CID 75355908
4-(2-quinolin-6-ylethyl)piperazine-1-carboxylic acid
CID 118666820
2-(hydroxymethyl)-2-(quinolin-6-ylmethylamino)propane-1,3-diol
CID 107850850

Frequently Asked Questions

What is the IUPAC name of 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid?
The IUPAC name of 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid (CID 103719490) is 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid is O=C(O)C1(Cc2ccc3ncccc3c2)CCCOC1.
What is the InChIKey of 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid?
The InChIKey is BWKBGHBMHIMVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15(19)16(6-2-8-20-11-16)10-12-4-5-14-13(9-12)3-1-7-17-14/h1,3-5,7,9H,2,6,8,10-11H2,(H,18,19).
What are the key properties of 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid?
3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 103719490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).