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

C26H25ClN6O3 — CID 5280232

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1nc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)[nH]c1C
InChIInChI=1S/C26H25ClN6O3/c1-14-13-32(25(35)17-7-5-4-6-8-17)9-10-33(14)26(36)23(34)19-12-28-21-18(11-20(27)31-22(19)21)24-29-15(2)16(3)30-24/h4-8,11-12,14,28H,9-10,13H2,1-3H3,(H,29,30)/t14-/m1/s1
InChIKeyUZSXBTVZOXLKQV-CQSZACIVSA-N
MW504.98 g/mol
LogP3.78
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(4,5-dimethyl-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-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280232) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(4,5-dimethyl-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-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280232
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1nc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)[nH]c1C
InChIInChI=1S/C26H25ClN6O3/c1-14-13-32(25(35)17-7-5-4-6-8-17)9-10-33(14)26(36)23(34)19-12-28-21-18(11-20(27)31-22(19)21)24-29-15(2)16(3)30-24/h4-8,11-12,14,28H,9-10,13H2,1-3H3,(H,29,30)/t14-/m1/s1
InChIKeyUZSXBTVZOXLKQV-CQSZACIVSA-N
XLogP3.78
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.78
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-(4,5-dimethyl-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-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 5280232) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1nc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)[nH]c1C.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is UZSXBTVZOXLKQV-CQSZACIVSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-14-13-32(25(35)17-7-5-4-6-8-17)9-10-33(14)26(36)23(34)19-12-28-21-18(11-20(27)31-22(19)21)24-29-15(2)16(3)30-24/h4-8,11-12,14,28H,9-10,13H2,1-3H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(4,5-dimethyl-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-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 504.98 g/mol, XLogP of 3.78, 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-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).