1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid

C26H24N2O2 — CID 3665581

IUPAC1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc2cnccc2c1)c1cccc2ccccc12
InChIInChI=1S/C26H24N2O2/c29-26(30)24-10-3-4-15-28(24)25(20-11-12-21-17-27-14-13-19(21)16-20)23-9-5-7-18-6-1-2-8-22(18)23/h1-2,5-9,11-14,16-17,24-25H,3-4,10,15H2,(H,29,30)
InChIKeyDSOKQZVITNTZNP-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.42
Rot. Bonds4

About 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid

1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 3665581) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
PubChem CID3665581
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc2cnccc2c1)c1cccc2ccccc12
InChIInChI=1S/C26H24N2O2/c29-26(30)24-10-3-4-15-28(24)25(20-11-12-21-17-27-14-13-19(21)16-20)23-9-5-7-18-6-1-2-8-22(18)23/h1-2,5-9,11-14,16-17,24-25H,3-4,10,15H2,(H,29,30)
InChIKeyDSOKQZVITNTZNP-UHFFFAOYSA-N
XLogP5.42
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 4542051
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[(4-methylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3938794
1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3945511
1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4540574
1-[naphthalen-1-yl(quinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3945509
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3991262
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4216050
1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4529371
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045

Frequently Asked Questions

What is the IUPAC name of 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid (CID 3665581) is 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc2cnccc2c1)c1cccc2ccccc12.
What is the InChIKey of 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is DSOKQZVITNTZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c29-26(30)24-10-3-4-15-28(24)25(20-11-12-21-17-27-14-13-19(21)16-20)23-9-5-7-18-6-1-2-8-22(18)23/h1-2,5-9,11-14,16-17,24-25H,3-4,10,15H2,(H,29,30).
What are the key properties of 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid?
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3665581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).