4-isoquinolin-3-ylcycloheptane-1-carboxylic acid

C17H19NO2 — CID 139695403

IUPAC4-isoquinolin-3-ylcycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCC(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C17H19NO2/c19-17(20)13-7-3-6-12(8-9-13)16-10-14-4-1-2-5-15(14)11-18-16/h1-2,4-5,10-13H,3,6-9H2,(H,19,20)
InChIKeyVSTMXNNSHRLDHQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.98
Rot. Bonds2

About 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid

4-isoquinolin-3-ylcycloheptane-1-carboxylic acid (PubChem CID 139695403) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-isoquinolin-3-ylcycloheptane-1-carboxylic acid
PubChem CID139695403
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-isoquinolin-3-ylcycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCC(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C17H19NO2/c19-17(20)13-7-3-6-12(8-9-13)16-10-14-4-1-2-5-15(14)11-18-16/h1-2,4-5,10-13H,3,6-9H2,(H,19,20)
InChIKeyVSTMXNNSHRLDHQ-UHFFFAOYSA-N
XLogP3.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclobutyl-6,7-dihydro-5H-cyclopenta[c]pyridine-6-carboxylic acid
CID 115030072
4-isoquinolin-3-ylcyclohexan-1-one
CID 59906403
3-(azepan-4-yl)isoquinoline
CID 57157960
cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone
CID 110221173
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 110242641
[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone
CID 92598369
4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid
CID 66678136
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
CID 92604743
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
3-piperidin-2-ylisoquinoline
CID 84782420
tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium
CID 18780984

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid?
The IUPAC name of 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid (CID 139695403) is 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid?
The canonical SMILES for 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid is O=C(O)C1CCCC(c2cc3ccccc3cn2)CC1.
What is the InChIKey of 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid?
The InChIKey is VSTMXNNSHRLDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c19-17(20)13-7-3-6-12(8-9-13)16-10-14-4-1-2-5-15(14)11-18-16/h1-2,4-5,10-13H,3,6-9H2,(H,19,20).
What are the key properties of 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid?
4-isoquinolin-3-ylcycloheptane-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-3-ylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 139695403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).