1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid

C24H26N2O4 — CID 5030210

IUPAC1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2ccc3cnccc3c2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C24H26N2O4/c1-29-20-5-6-22(30-2)21(14-20)23(26-11-8-16(9-12-26)24(27)28)18-3-4-19-15-25-10-7-17(19)13-18/h3-7,10,13-16,23H,8-9,11-12H2,1-2H3,(H,27,28)
InChIKeyHPZBYEULQDANEF-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.14
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid

1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 5030210) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid
PubChem CID5030210
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2ccc3cnccc3c2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C24H26N2O4/c1-29-20-5-6-22(30-2)21(14-20)23(26-11-8-16(9-12-26)24(27)28)18-3-4-19-15-25-10-7-17(19)13-18/h3-7,10,13-16,23H,8-9,11-12H2,1-2H3,(H,27,28)
InChIKeyHPZBYEULQDANEF-UHFFFAOYSA-N
XLogP4.14
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3534185
1-[(2,5-dimethoxyphenyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 3968223
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 4542051
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid (CID 5030210) is 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid is COc1ccc(OC)c(C(c2ccc3cnccc3c2)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is HPZBYEULQDANEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-29-20-5-6-22(30-2)21(14-20)23(26-11-8-16(9-12-26)24(27)28)18-3-4-19-15-25-10-7-17(19)13-18/h3-7,10,13-16,23H,8-9,11-12H2,1-2H3,(H,27,28).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5030210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).