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

C26H24N4O3S — CID 71517874

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)c1
InChIInChI=1S/C26H24N4O3S/c1-16-12-21(34-15-16)19-8-9-27-23-20(13-28-22(19)23)24(31)26(33)29-10-11-30(17(2)14-29)25(32)18-6-4-3-5-7-18/h3-9,12-13,15,17,28H,10-11,14H2,1-2H3/t17-/m1/s1
InChIKeyHVCKEZZWDBGENR-QGZVFWFLSA-N
MW472.57 g/mol
LogP4.16
Rot. Bonds4

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

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 71517874) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-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-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID71517874
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)c1
InChIInChI=1S/C26H24N4O3S/c1-16-12-21(34-15-16)19-8-9-27-23-20(13-28-22(19)23)24(31)26(33)29-10-11-30(17(2)14-29)25(32)18-6-4-3-5-7-18/h3-9,12-13,15,17,28H,10-11,14H2,1-2H3/t17-/m1/s1
InChIKeyHVCKEZZWDBGENR-QGZVFWFLSA-N
XLogP4.16
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylthiophen-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-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 71517874) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-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-(4-methylthiophen-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-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)c1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is HVCKEZZWDBGENR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-16-12-21(34-15-16)19-8-9-27-23-20(13-28-22(19)23)24(31)26(33)29-10-11-30(17(2)14-29)25(32)18-6-4-3-5-7-18/h3-9,12-13,15,17,28H,10-11,14H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 472.57 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 71517874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).