1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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

C44H44ClN9O6 — CID 157445576

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)nccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(N(C)C)nccc12
InChIInChI=1S/C23H25N5O3.C21H19ClN4O3/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;1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-24-17-15(16)7-8-23-19(17)22/h4-10,13,15,25H,11-12,14H2,1-3H3;2-8,11,13,24H,9-10,12H2,1H3/t15-;13-/m11/s1
InChIKeyBSEISPWGGKDEHX-UEVMWXEFSA-N
MW830.35 g/mol
LogP4.96
Rot. Bonds7

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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 157445576) has the molecular formula C44H44ClN9O6 and a molecular weight of 830.35 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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 CID157445576
Molecular FormulaC44H44ClN9O6
Molecular Weight830.35 g/mol
Exact Mass829.31
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)nccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(N(C)C)nccc12
InChIInChI=1S/C23H25N5O3.C21H19ClN4O3/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;1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-24-17-15(16)7-8-23-19(17)22/h4-10,13,15,25H,11-12,14H2,1-3H3;2-8,11,13,24H,9-10,12H2,1H3/t15-;13-/m11/s1
InChIKeyBSEISPWGGKDEHX-UEVMWXEFSA-N
XLogP4.96
TPSA175.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.35
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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 with MolForge

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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
Bms-585248
CID 11193463
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958791
1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione chloride
CID 21088980
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 25027073
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-pyrrolo[3,2-b]pyridine-5-carboxamide
CID 90683905
1-[4-(3-chloro-1-isoquinolyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279802
Piperazine, 1-(1-isoquinolinyl)-4-[2-[4-fluoro-7-(2-pyridinyl)-1H-indol-3-yl]-1,2-dioxoethyl]-
CID 5279805
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958793
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958794
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958887
7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl] amino]-4-(2-phenyl-lH-indol-3-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156152886

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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 (CID 157445576) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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 is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)nccc12.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-chloro-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?
The InChIKey is BSEISPWGGKDEHX-UEVMWXEFSA-N. The full InChI is InChI=1S/C23H25N5O3.C21H19ClN4O3/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;1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)16-11-24-17-15(16)7-8-23-19(17)22/h4-10,13,15,25H,11-12,14H2,1-3H3;2-8,11,13,24H,9-10,12H2,1H3/t15-;13-/m11/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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 830.35 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-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 is sourced from PubChem (CID 157445576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).