2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C24H23ClN4O2 — CID 95114148

IUPAC2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)C[C@H]2c3ncccc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H23ClN4O2/c1-28(2)18-9-5-16(6-10-18)15-27-22(30)14-21-23-20(4-3-13-26-23)24(31)29(21)19-11-7-17(25)8-12-19/h3-13,21H,14-15H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyAOHISTNLXQPTST-NRFANRHFSA-N
MW434.93 g/mol
LogP4.21
Rot. Bonds6

About 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 95114148) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID95114148
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)C[C@H]2c3ncccc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H23ClN4O2/c1-28(2)18-9-5-16(6-10-18)15-27-22(30)14-21-23-20(4-3-13-26-23)24(31)29(21)19-11-7-17(25)8-12-19/h3-13,21H,14-15H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyAOHISTNLXQPTST-NRFANRHFSA-N
XLogP4.21
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 95114148) is 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is CN(C)c1ccc(CNC(=O)C[C@H]2c3ncccc3C(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is AOHISTNLXQPTST-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-28(2)18-9-5-16(6-10-18)15-27-22(30)14-21-23-20(4-3-13-26-23)24(31)29(21)19-11-7-17(25)8-12-19/h3-13,21H,14-15H2,1-2H3,(H,27,30)/t21-/m0/s1.
What are the key properties of 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 434.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 95114148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).