1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione

C22H19ClN6O3 — CID 5279807

IUPAC1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5ccccc45)CC3)c12
InChIInChI=1S/C22H19ClN6O3/c1-32-16-11-25-20(23)18-17(16)14(10-24-18)19(30)22(31)29-8-6-28(7-9-29)21-13-4-2-3-5-15(13)26-12-27-21/h2-5,10-12,24H,6-9H2,1H3
InChIKeyHIWKSMDUOPUKPJ-UHFFFAOYSA-N
MW450.89 g/mol
LogP2.70
Rot. Bonds4

About 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione

1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 5279807) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID5279807
Molecular FormulaC22H19ClN6O3
Molecular Weight450.89 g/mol
Exact Mass450.12
IUPAC Name1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5ccccc45)CC3)c12
InChIInChI=1S/C22H19ClN6O3/c1-32-16-11-25-20(23)18-17(16)14(10-24-18)19(30)22(31)29-8-6-28(7-9-29)21-13-4-2-3-5-15(13)26-12-27-21/h2-5,10-12,24H,6-9H2,1H3
InChIKeyHIWKSMDUOPUKPJ-UHFFFAOYSA-N
XLogP2.70
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (CID 5279807) is 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is COc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5ccccc45)CC3)c12.
What is the InChIKey of 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is HIWKSMDUOPUKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O3/c1-32-16-11-25-20(23)18-17(16)14(10-24-18)19(30)22(31)29-8-6-28(7-9-29)21-13-4-2-3-5-15(13)26-12-27-21/h2-5,10-12,24H,6-9H2,1H3.
What are the key properties of 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 450.89 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 5279807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).