1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C23H21N7O3 — CID 15958913

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nccn4)ccnc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C23H21N7O3/c1-15-14-28(11-12-29(15)22(32)16-5-3-2-4-6-16)23(33)21(31)17-13-25-20-18(7-8-24-19(17)20)30-26-9-10-27-30/h2-10,13,15,25H,11-12,14H2,1H3/t15-/m1/s1
InChIKeyLKULNNBUWWEKRR-OAHLLOKOSA-N
MW443.47 g/mol
LogP1.70
Rot. Bonds4

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958913) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958913
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nccn4)ccnc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C23H21N7O3/c1-15-14-28(11-12-29(15)22(32)16-5-3-2-4-6-16)23(33)21(31)17-13-25-20-18(7-8-24-19(17)20)30-26-9-10-27-30/h2-10,13,15,25H,11-12,14H2,1H3/t15-/m1/s1
InChIKeyLKULNNBUWWEKRR-OAHLLOKOSA-N
XLogP1.70
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 15958913) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nccn4)ccnc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is LKULNNBUWWEKRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-15-14-28(11-12-29(15)22(32)16-5-3-2-4-6-16)23(33)21(31)17-13-25-20-18(7-8-24-19(17)20)30-26-9-10-27-30/h2-10,13,15,25H,11-12,14H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 443.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).