6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride

C20H20Cl2N4O4 — CID 87844022

IUPAC6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride
SMILESCOCCOCCOc1ccc2c(C3C(=O)Nc4nc(Cl)ccc43)ncnc2c1.Cl
InChIInChI=1S/C20H19ClN4O4.ClH/c1-27-6-7-28-8-9-29-12-2-3-13-15(10-12)22-11-23-18(13)17-14-4-5-16(21)24-19(14)25-20(17)26;/h2-5,10-11,17H,6-9H2,1H3,(H,24,25,26);1H
InChIKeyPUVJEAHAALODGH-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.23
Rot. Bonds8

About 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride

6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride (PubChem CID 87844022) has the molecular formula C20H20Cl2N4O4 and a molecular weight of 451.31 g/mol. Its IUPAC name is 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride
PubChem CID87844022
Molecular FormulaC20H20Cl2N4O4
Molecular Weight451.31 g/mol
Exact Mass450.09
IUPAC Name6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride
SMILESCOCCOCCOc1ccc2c(C3C(=O)Nc4nc(Cl)ccc43)ncnc2c1.Cl
InChIInChI=1S/C20H19ClN4O4.ClH/c1-27-6-7-28-8-9-29-12-2-3-13-15(10-12)22-11-23-18(13)17-14-4-5-16(21)24-19(14)25-20(17)26;/h2-5,10-11,17H,6-9H2,1H3,(H,24,25,26);1H
InChIKeyPUVJEAHAALODGH-UHFFFAOYSA-N
XLogP3.23
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride
CID 159636638
5-[6-methoxy-7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-2-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
CID 69462773
7-(2-methoxyethoxy)-4-methylquinazoline
CID 156676083
4-chloro-7-(2-methoxyethoxy)quinoline
CID 22265262
6-[2-(2-methoxyethoxy)ethoxy]-2H-isoquinolin-1-one
CID 18452922
2-chloro-6-[2-(2-methoxyethoxy)ethoxy]pyridine
CID 104561399
4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102495295
2,7-bis[2-(2-methoxyethoxy)ethoxy]acridine-9-carboxylic acid
CID 59283816
N-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2923315
2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
CID 156870415
2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl chloride
CID 141339492

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride?
The IUPAC name of 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride (CID 87844022) is 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride.
What is the SMILES notation for 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride?
The canonical SMILES for 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride is COCCOCCOc1ccc2c(C3C(=O)Nc4nc(Cl)ccc43)ncnc2c1.Cl.
What is the InChIKey of 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride?
The InChIKey is PUVJEAHAALODGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4.ClH/c1-27-6-7-28-8-9-29-12-2-3-13-15(10-12)22-11-23-18(13)17-14-4-5-16(21)24-19(14)25-20(17)26;/h2-5,10-11,17H,6-9H2,1H3,(H,24,25,26);1H.
What are the key properties of 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride?
6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride has a molecular weight of 451.31 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;hydrochloride is sourced from PubChem (CID 87844022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).