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

C22H21ClN4O3 — CID 5495837

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESCc1cc(Cl)nc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C22H21ClN4O3/c1-13-10-17(23)25-19-16(11-24-18(13)19)20(28)22(30)27-9-8-26(12-14(27)2)21(29)15-6-4-3-5-7-15/h3-7,10-11,14,24H,8-9,12H2,1-2H3/t14-/m1/s1
InChIKeySAOLXPBOQHFQOO-CQSZACIVSA-N
MW424.89 g/mol
LogP3.08
Rot. Bonds3

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5495837) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-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-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID5495837
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESCc1cc(Cl)nc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C22H21ClN4O3/c1-13-10-17(23)25-19-16(11-24-18(13)19)20(28)22(30)27-9-8-26(12-14(27)2)21(29)15-6-4-3-5-7-15/h3-7,10-11,14,24H,8-9,12H2,1-2H3/t14-/m1/s1
InChIKeySAOLXPBOQHFQOO-CQSZACIVSA-N
XLogP3.08
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2929
CID 2929
CID 3054779
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CID 16720090
CID 16720090
CID 16720091
CID 16720091
CID 16720093
CID 16720093
CID 16720432
CID 16720432
CID 77068209
CID 77068209
CID 86278574
CID 86278574
CID 507812
CID 507812
CID 507824
CID 507824
CID 5280199
CID 5280199
CID 5280235
CID 5280235

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-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-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (CID 5495837) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-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-methyl-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-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is Cc1cc(Cl)nc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is SAOLXPBOQHFQOO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-13-10-17(23)25-19-16(11-24-18(13)19)20(28)22(30)27-9-8-26(12-14(27)2)21(29)15-6-4-3-5-7-15/h3-7,10-11,14,24H,8-9,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 424.89 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5495837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).