(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid

C16H18N2O2 — CID 125437616

IUPAC(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C16H18N2O2/c19-16(20)14-5-2-8-18(11-14)10-13-4-1-3-12-9-17-7-6-15(12)13/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,19,20)/t14-/m0/s1
InChIKeyIZRJZSSPNGCEHQ-AWEZNQCLSA-N
MW270.33 g/mol
LogP2.53
Rot. Bonds3

About (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid

(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid (PubChem CID 125437616) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
PubChem CID125437616
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C16H18N2O2/c19-16(20)14-5-2-8-18(11-14)10-13-4-1-3-12-9-17-7-6-15(12)13/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,19,20)/t14-/m0/s1
InChIKeyIZRJZSSPNGCEHQ-AWEZNQCLSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45170841
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662
cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56707165
(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143678
1-(quinolin-8-ylmethyl)piperidine-3-carboxylic acid
CID 43440675
5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
CID 24954893
1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031197
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 62893250
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850
methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate
CID 71096119

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid (CID 125437616) is (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(Cc2cccc3cnccc23)C1.
What is the InChIKey of (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid?
The InChIKey is IZRJZSSPNGCEHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(20)14-5-2-8-18(11-14)10-13-4-1-3-12-9-17-7-6-15(12)13/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid?
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 125437616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).