(1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid

C24H23N3O4 — CID 129280223

IUPAC(1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESCOC(=O)c1ccncc1NC[C@@H]1c2ccc(-c3ccccc3C)cc2CN1C(=O)O
InChIInChI=1S/C24H23N3O4/c1-15-5-3-4-6-18(15)16-7-8-19-17(11-16)14-27(24(29)30)22(19)13-26-21-12-25-10-9-20(21)23(28)31-2/h3-12,22,26H,13-14H2,1-2H3,(H,29,30)/t22-/m1/s1
InChIKeyCBDZZEIRYFVEKZ-JOCHJYFZSA-N
MW417.47 g/mol
LogP4.49
Rot. Bonds5

About (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid

(1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 129280223) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID129280223
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESCOC(=O)c1ccncc1NC[C@@H]1c2ccc(-c3ccccc3C)cc2CN1C(=O)O
InChIInChI=1S/C24H23N3O4/c1-15-5-3-4-6-18(15)16-7-8-19-17(11-16)14-27(24(29)30)22(19)13-26-21-12-25-10-9-20(21)23(28)31-2/h3-12,22,26H,13-14H2,1-2H3,(H,29,30)/t22-/m1/s1
InChIKeyCBDZZEIRYFVEKZ-JOCHJYFZSA-N
XLogP4.49
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid with MolForge

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Related Compounds

6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 130177054
3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280313
tert-butyl (1R)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158189076
3-[2-[(1R)-5-(2-methylphenyl)-2-propan-2-yl-1,3-dihydroisoindol-1-yl]ethyl]pyridine-4-carboxylic acid
CID 147430544
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-[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
methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598098
methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate
CID 118597606
methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 159424478
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 155313811
3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate
CID 166692794

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid (CID 129280223) is (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid is COC(=O)c1ccncc1NC[C@@H]1c2ccc(-c3ccccc3C)cc2CN1C(=O)O.
What is the InChIKey of (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is CBDZZEIRYFVEKZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15-5-3-4-6-18(15)16-7-8-19-17(11-16)14-27(24(29)30)22(19)13-26-21-12-25-10-9-20(21)23(28)31-2/h3-12,22,26H,13-14H2,1-2H3,(H,29,30)/t22-/m1/s1.
What are the key properties of (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid?
(1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-5-(2-methylphenyl)-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 129280223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).