1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid

C26H24N2O2 — CID 4542051

IUPAC1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc3cnccc3c2)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H24N2O2/c29-26(30)19-11-14-28(15-12-19)25(21-8-9-22-17-27-13-10-20(22)16-21)24-7-3-5-18-4-1-2-6-23(18)24/h1-10,13,16-17,19,25H,11-12,14-15H2,(H,29,30)
InChIKeyNGIAUWYJGBVBTD-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.27
Rot. Bonds4

About 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid

1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 4542051) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
PubChem CID4542051
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc3cnccc3c2)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H24N2O2/c29-26(30)19-11-14-28(15-12-19)25(21-8-9-22-17-27-13-10-20(22)16-21)24-7-3-5-18-4-1-2-6-23(18)24/h1-10,13,16-17,19,25H,11-12,14-15H2,(H,29,30)
InChIKeyNGIAUWYJGBVBTD-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 3665581
1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3912744
1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3534185
1-[naphthalen-1-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4602608
1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid
CID 5030210
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
1-[naphthalen-1-yl(quinolin-2-yl)methyl]piperidine-4-carboxylic acid
CID 3875881
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3918401
1-[naphthalen-1-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5157264
1-[naphthalen-2-yl-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3964212
1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 5029274

Frequently Asked Questions

What is the IUPAC name of 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid (CID 4542051) is 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc3cnccc3c2)c2cccc3ccccc23)CC1.
What is the InChIKey of 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NGIAUWYJGBVBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c29-26(30)19-11-14-28(15-12-19)25(21-8-9-22-17-27-13-10-20(22)16-21)24-7-3-5-18-4-1-2-6-23(18)24/h1-10,13,16-17,19,25H,11-12,14-15H2,(H,29,30).
What are the key properties of 1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid?
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 5.27, 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-4-carboxylic acid is sourced from PubChem (CID 4542051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).