1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C28H26N8O4S — CID 15958901

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2nc(-c3csc(C)n3)n[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
InChIInChI=1S/C28H26N8O4S/c1-15-13-35(9-10-36(15)27(38)17-7-5-4-6-8-17)28(39)24(37)18-11-29-22-21(18)20(40-3)12-30-23(22)26-32-25(33-34-26)19-14-41-16(2)31-19/h4-8,11-12,14-15,29H,9-10,13H2,1-3H3,(H,32,33,34)/t15-/m1/s1
InChIKeyXVIMWUGBGQTMSA-OAHLLOKOSA-N
MW570.64 g/mol
LogP3.34
Rot. Bonds6

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958901) has the molecular formula C28H26N8O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958901
Molecular FormulaC28H26N8O4S
Molecular Weight570.64 g/mol
Exact Mass570.18
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2nc(-c3csc(C)n3)n[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
InChIInChI=1S/C28H26N8O4S/c1-15-13-35(9-10-36(15)27(38)17-7-5-4-6-8-17)28(39)24(37)18-11-29-22-21(18)20(40-3)12-30-23(22)26-32-25(33-34-26)19-14-41-16(2)31-19/h4-8,11-12,14-15,29H,9-10,13H2,1-3H3,(H,32,33,34)/t15-/m1/s1
InChIKeyXVIMWUGBGQTMSA-OAHLLOKOSA-N
XLogP3.34
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958901) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-c2nc(-c3csc(C)n3)n[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is XVIMWUGBGQTMSA-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H26N8O4S/c1-15-13-35(9-10-36(15)27(38)17-7-5-4-6-8-17)28(39)24(37)18-11-29-22-21(18)20(40-3)12-30-23(22)26-32-25(33-34-26)19-14-41-16(2)31-19/h4-8,11-12,14-15,29H,9-10,13H2,1-3H3,(H,32,33,34)/t15-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 570.64 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).