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

C27H23N7O3 — CID 71518048

IUPAC1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nnc5ccccc54)ccnc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C27H23N7O3/c1-17-16-32(13-14-33(17)26(36)18-7-3-2-4-8-18)27(37)25(35)19-15-29-24-22(11-12-28-23(19)24)34-21-10-6-5-9-20(21)30-31-34/h2-12,15,17,29H,13-14,16H2,1H3/t17-/m1/s1
InChIKeyCUSUYQKMQLJZQC-QGZVFWFLSA-N
MW493.53 g/mol
LogP2.85
Rot. Bonds4

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

1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione (PubChem CID 71518048) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione
PubChem CID71518048
Molecular FormulaC27H23N7O3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nnc5ccccc54)ccnc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C27H23N7O3/c1-17-16-32(13-14-33(17)26(36)18-7-3-2-4-8-18)27(37)25(35)19-15-29-24-22(11-12-28-23(19)24)34-21-10-6-5-9-20(21)30-31-34/h2-12,15,17,29H,13-14,16H2,1H3/t17-/m1/s1
InChIKeyCUSUYQKMQLJZQC-QGZVFWFLSA-N
XLogP2.85
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.85
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-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione (CID 71518048) is 1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nnc5ccccc54)ccnc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione?
The InChIKey is CUSUYQKMQLJZQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23N7O3/c1-17-16-32(13-14-33(17)26(36)18-7-3-2-4-8-18)27(37)25(35)19-15-29-24-22(11-12-28-23(19)24)34-21-10-6-5-9-20(21)30-31-34/h2-12,15,17,29H,13-14,16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione?
1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione has a molecular weight of 493.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzotriazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 71518048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).