1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C24H21ClN6O3 — CID 5280230

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ncc[nH]3)cc(Cl)nc12
InChIInChI=1S/C24H21ClN6O3/c1-14-13-30(23(33)15-5-3-2-4-6-15)9-10-31(14)24(34)21(32)17-12-28-19-16(22-26-7-8-27-22)11-18(25)29-20(17)19/h2-8,11-12,14,28H,9-10,13H2,1H3,(H,26,27)/t14-/m1/s1
InChIKeyNAGLQVPUDYIOPK-CQSZACIVSA-N
MW476.92 g/mol
LogP3.16
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280230) has the molecular formula C24H21ClN6O3 and a molecular weight of 476.92 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280230
Molecular FormulaC24H21ClN6O3
Molecular Weight476.92 g/mol
Exact Mass476.14
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ncc[nH]3)cc(Cl)nc12
InChIInChI=1S/C24H21ClN6O3/c1-14-13-30(23(33)15-5-3-2-4-6-15)9-10-31(14)24(34)21(32)17-12-28-19-16(22-26-7-8-27-22)11-18(25)29-20(17)19/h2-8,11-12,14,28H,9-10,13H2,1H3,(H,26,27)/t14-/m1/s1
InChIKeyNAGLQVPUDYIOPK-CQSZACIVSA-N
XLogP3.16
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 5280230) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[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-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ncc[nH]3)cc(Cl)nc12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is NAGLQVPUDYIOPK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21ClN6O3/c1-14-13-30(23(33)15-5-3-2-4-6-15)9-10-31(14)24(34)21(32)17-12-28-19-16(22-26-7-8-27-22)11-18(25)29-20(17)19/h2-8,11-12,14,28H,9-10,13H2,1H3,(H,26,27)/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 476.92 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 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-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).