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

C23H22ClN3O5 — CID 71217965

IUPAC2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[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)occ2cc1Cl
InChIInChI=1S/C23H22ClN3O5/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)22(29)19-17(24)8-16-12-32-21(18(16)25-19)20(28)23(30)31/h3-8,12-14H,9-11H2,1-2H3,(H,30,31)/t13-,14+/m0/s1
InChIKeyDSJULNCUEAKOCW-UONOGXRCSA-N
MW455.90 g/mol
LogP3.48
Rot. Bonds5

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

2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid (PubChem CID 71217965) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid
PubChem CID71217965
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[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)occ2cc1Cl
InChIInChI=1S/C23H22ClN3O5/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)22(29)19-17(24)8-16-12-32-21(18(16)25-19)20(28)23(30)31/h3-8,12-14H,9-11H2,1-2H3,(H,30,31)/t13-,14+/m0/s1
InChIKeyDSJULNCUEAKOCW-UONOGXRCSA-N
XLogP3.48
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[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-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid (CID 71217965) is 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[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-chlorofuro[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-chlorofuro[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)occ2cc1Cl.
What is the InChIKey of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid?
The InChIKey is DSJULNCUEAKOCW-UONOGXRCSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)22(29)19-17(24)8-16-12-32-21(18(16)25-19)20(28)23(30)31/h3-8,12-14H,9-11H2,1-2H3,(H,30,31)/t13-,14+/m0/s1.
What are the key properties of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid?
2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid has a molecular weight of 455.90 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid is sourced from PubChem (CID 71217965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).