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

C23H25N5O3 — CID 507789

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(N(C)C)nccc12
InChIInChI=1S/C23H25N5O3/c1-15-14-27(22(30)16-7-5-4-6-8-16)11-12-28(15)23(31)20(29)18-13-25-19-17(18)9-10-24-21(19)26(2)3/h4-10,13,15,25H,11-12,14H2,1-3H3/t15-/m1/s1
InChIKeyMPBHDJCBZUKFOY-OAHLLOKOSA-N
MW419.49 g/mol
LogP2.18
Rot. Bonds4

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 507789) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID507789
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(N(C)C)nccc12
InChIInChI=1S/C23H25N5O3/c1-15-14-27(22(30)16-7-5-4-6-8-16)11-12-28(15)23(31)20(29)18-13-25-19-17(18)9-10-24-21(19)26(2)3/h4-10,13,15,25H,11-12,14H2,1-3H3/t15-/m1/s1
InChIKeyMPBHDJCBZUKFOY-OAHLLOKOSA-N
XLogP2.18
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.18
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-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 507789) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(N(C)C)nccc12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is MPBHDJCBZUKFOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-14-27(22(30)16-7-5-4-6-8-16)11-12-28(15)23(31)20(29)18-13-25-19-17(18)9-10-24-21(19)26(2)3/h4-10,13,15,25H,11-12,14H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 419.49 g/mol, XLogP of 2.18, 4 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-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).