3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid

C24H25N3O2 — CID 129280313

IUPAC3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCCc1ccccc1-c1ccc2c(c1)CN(C)C2CNc1cnccc1C(=O)O
InChIInChI=1S/C24H25N3O2/c1-3-16-6-4-5-7-19(16)17-8-9-20-18(12-17)15-27(2)23(20)14-26-22-13-25-11-10-21(22)24(28)29/h4-13,23,26H,3,14-15H2,1-2H3,(H,28,29)
InChIKeyCCYMTZKRKLMHAA-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.61
Rot. Bonds6

About 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280313) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280313
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCCc1ccccc1-c1ccc2c(c1)CN(C)C2CNc1cnccc1C(=O)O
InChIInChI=1S/C24H25N3O2/c1-3-16-6-4-5-7-19(16)17-8-9-20-18(12-17)15-27(2)23(20)14-26-22-13-25-11-10-21(22)24(28)29/h4-13,23,26H,3,14-15H2,1-2H3,(H,28,29)
InChIKeyCCYMTZKRKLMHAA-UHFFFAOYSA-N
XLogP4.61
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280264
3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129307142
3-[2-[(1S)-2-methyl-5-(2-propan-2-ylphenyl)-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
CID 159258223
(1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 129280223
3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280084
3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280474
3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 158823432
3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 159188249
3-[2-[(1S)-5-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
CID 158111191
3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 152965883
3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
CID 147430544

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280313) is 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid is CCc1ccccc1-c1ccc2c(c1)CN(C)C2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is CCYMTZKRKLMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-3-16-6-4-5-7-19(16)17-8-9-20-18(12-17)15-27(2)23(20)14-26-22-13-25-11-10-21(22)24(28)29/h4-13,23,26H,3,14-15H2,1-2H3,(H,28,29).
What are the key properties of 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).