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

C24H26N4O4 — CID 5495822

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCC(C)Oc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIInChI=1S/C24H26N4O4/c1-15(2)32-19-9-10-25-22-20(19)18(13-26-22)21(29)24(31)28-12-11-27(14-16(28)3)23(30)17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyRLMWIFDWDHDOSX-MRXNPFEDSA-N
MW434.50 g/mol
LogP2.91
Rot. Bonds5

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5495822) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID5495822
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCC(C)Oc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIInChI=1S/C24H26N4O4/c1-15(2)32-19-9-10-25-22-20(19)18(13-26-22)21(29)24(31)28-12-11-27(14-16(28)3)23(30)17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyRLMWIFDWDHDOSX-MRXNPFEDSA-N
XLogP2.91
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.91
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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 5495822) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is CC(C)Oc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is RLMWIFDWDHDOSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15(2)32-19-9-10-25-22-20(19)18(13-26-22)21(29)24(31)28-12-11-27(14-16(28)3)23(30)17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 434.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5495822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).