4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid

C24H25Cl2N3O5 — CID 136648397

IUPAC4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1nc2cn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C24H25Cl2N3O5/c1-12-18(22(31)32)19(15-6-5-13(25)9-16(15)26)20-17(27-12)11-29(21(20)30)14-7-8-28(10-14)23(33)34-24(2,3)4/h5-6,9,11,14,30H,7-8,10H2,1-4H3,(H,31,32)/t14-/m0/s1
InChIKeyGXTNDNFYMQABSR-AWEZNQCLSA-N
MW506.39 g/mol
LogP5.90
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid

4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 136648397) has the molecular formula C24H25Cl2N3O5 and a molecular weight of 506.39 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
PubChem CID136648397
Molecular FormulaC24H25Cl2N3O5
Molecular Weight506.39 g/mol
Exact Mass505.12
IUPAC Name4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1nc2cn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C24H25Cl2N3O5/c1-12-18(22(31)32)19(15-6-5-13(25)9-16(15)26)20-17(27-12)11-29(21(20)30)14-7-8-28(10-14)23(33)34-24(2,3)4/h5-6,9,11,14,30H,7-8,10H2,1-4H3,(H,31,32)/t14-/m0/s1
InChIKeyGXTNDNFYMQABSR-AWEZNQCLSA-N
XLogP5.90
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.39
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 136654166
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
CID 160691172
tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate
CID 136610569
4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile
CID 136504556
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 67505048
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167923660
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid (CID 136648397) is 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid is Cc1nc2cn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is GXTNDNFYMQABSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5/c1-12-18(22(31)32)19(15-6-5-13(25)9-16(15)26)20-17(27-12)11-29(21(20)30)14-7-8-28(10-14)23(33)34-24(2,3)4/h5-6,9,11,14,30H,7-8,10H2,1-4H3,(H,31,32)/t14-/m0/s1.
What are the key properties of 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid?
4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 506.39 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 136648397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).