1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione

C23H24N4O4 — CID 507794

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C)c12
InChIInChI=1S/C23H24N4O4/c1-15-13-26(22(29)16-7-5-4-6-8-16)11-12-27(15)23(30)21(28)17-14-25(2)20-18(31-3)9-10-24-19(17)20/h4-10,14-15H,11-13H2,1-3H3/t15-/m1/s1
InChIKeyNRWIBWOCPOGBQF-OAHLLOKOSA-N
MW420.47 g/mol
LogP2.14
Rot. Bonds4

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 507794) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID507794
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C)c12
InChIInChI=1S/C23H24N4O4/c1-15-13-26(22(29)16-7-5-4-6-8-16)11-12-27(15)23(30)21(28)17-14-25(2)20-18(31-3)9-10-24-19(17)20/h4-10,14-15H,11-13H2,1-3H3/t15-/m1/s1
InChIKeyNRWIBWOCPOGBQF-OAHLLOKOSA-N
XLogP2.14
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (CID 507794) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is COc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C)c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is NRWIBWOCPOGBQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15-13-26(22(29)16-7-5-4-6-8-16)11-12-27(15)23(30)21(28)17-14-25(2)20-18(31-3)9-10-24-19(17)20/h4-10,14-15H,11-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 420.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 507794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).