2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid

C23H23ClN4O4 — CID 71218154

IUPAC2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)[nH]cc2cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-13-11-28(14(2)10-27(13)12-15-6-4-3-5-7-15)22(30)19-17(24)8-16-9-25-20(18(16)26-19)21(29)23(31)32/h3-9,13-14,25H,10-12H2,1-2H3,(H,31,32)/t13-,14+/m0/s1
InChIKeyQFCGTCZJTDWOTN-UONOGXRCSA-N
MW454.91 g/mol
LogP3.22
Rot. Bonds5

About 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid

2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid (PubChem CID 71218154) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid
PubChem CID71218154
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)[nH]cc2cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-13-11-28(14(2)10-27(13)12-15-6-4-3-5-7-15)22(30)19-17(24)8-16-9-25-20(18(16)26-19)21(29)23(31)32/h3-9,13-14,25H,10-12H2,1-2H3,(H,31,32)/t13-,14+/m0/s1
InChIKeyQFCGTCZJTDWOTN-UONOGXRCSA-N
XLogP3.22
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 5495829
CID 5495829
CID 59693821
CID 59693821
CID 59693829
CID 59693829
CID 59694032
CID 59694032
CID 5280229
CID 5280229
CID 5280234
CID 5280234
CID 5495827
CID 5495827
CID 5495837
CID 5495837
CID 15958738
CID 15958738
CID 15958922
CID 15958922
CID 11959143
CID 11959143
CID 11959144
CID 11959144

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid (CID 71218154) is 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)[nH]cc2cc1Cl.
What is the InChIKey of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid?
The InChIKey is QFCGTCZJTDWOTN-UONOGXRCSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-13-11-28(14(2)10-27(13)12-15-6-4-3-5-7-15)22(30)19-17(24)8-16-9-25-20(18(16)26-19)21(29)23(31)32/h3-9,13-14,25H,10-12H2,1-2H3,(H,31,32)/t13-,14+/m0/s1.
What are the key properties of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid?
2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid has a molecular weight of 454.91 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid is sourced from PubChem (CID 71218154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).