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

C23H24N2O3 — CID 3534185

IUPAC1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc3cnccc3c2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H24N2O3/c1-28-21-6-4-16(5-7-21)22(25-12-9-17(10-13-25)23(26)27)19-2-3-20-15-24-11-8-18(20)14-19/h2-8,11,14-15,17,22H,9-10,12-13H2,1H3,(H,26,27)
InChIKeyUHMKSXODRWQYLU-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.13
Rot. Bonds5

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

1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3534185) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3534185
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc3cnccc3c2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H24N2O3/c1-28-21-6-4-16(5-7-21)22(25-12-9-17(10-13-25)23(26)27)19-2-3-20-15-24-11-8-18(20)14-19/h2-8,11,14-15,17,22H,9-10,12-13H2,1H3,(H,26,27)
InChIKeyUHMKSXODRWQYLU-UHFFFAOYSA-N
XLogP4.13
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid
CID 5030210
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 4542051
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3477313
1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5030410
1-[(2,5-dimethoxyphenyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 3968223
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
1-[(3-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3889238
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3918401
1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3560605
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435

Frequently Asked Questions

What is the IUPAC name of 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3534185) is 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2ccc3cnccc3c2)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is UHMKSXODRWQYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-28-21-6-4-16(5-7-21)22(25-12-9-17(10-13-25)23(26)27)19-2-3-20-15-24-11-8-18(20)14-19/h2-8,11,14-15,17,22H,9-10,12-13H2,1H3,(H,26,27).
What are the key properties of 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3534185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).