3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid

C26H30N4O2 — CID 129307142

IUPAC3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCC(C)c1ccc(N(C)c2ccc3c(c2)CN(C)[C@H]3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O2/c1-17(2)18-5-7-20(8-6-18)30(4)21-9-10-22-19(13-21)16-29(3)25(22)15-28-24-14-27-12-11-23(24)26(31)32/h5-14,17,25,28H,15-16H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyICEPLZAMDWZPIL-VWLOTQADSA-N
MW430.55 g/mol
LogP5.27
Rot. Bonds7

About 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129307142) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129307142
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCC(C)c1ccc(N(C)c2ccc3c(c2)CN(C)[C@H]3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O2/c1-17(2)18-5-7-20(8-6-18)30(4)21-9-10-22-19(13-21)16-29(3)25(22)15-28-24-14-27-12-11-23(24)26(31)32/h5-14,17,25,28H,15-16H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyICEPLZAMDWZPIL-VWLOTQADSA-N
XLogP5.27
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 130177048
3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280401
3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280228
3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280313
3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118597580
6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 130177054
3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280199
3-[[(1R)-6-(N-methyl-4-propan-2-yloxyanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280442
3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598197
3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118606547
3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280387

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129307142) is 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid is CC(C)c1ccc(N(C)c2ccc3c(c2)CN(C)[C@H]3CNc2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is ICEPLZAMDWZPIL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-17(2)18-5-7-20(8-6-18)30(4)21-9-10-22-19(13-21)16-29(3)25(22)15-28-24-14-27-12-11-23(24)26(31)32/h5-14,17,25,28H,15-16H2,1-4H3,(H,31,32)/t25-/m0/s1.
What are the key properties of 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129307142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).