4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline

C24H27ClN4O5 — CID 10163244

IUPAC4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
SMILESCOc1cc2c(Oc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C24H27ClN4O5/c1-28-7-9-29(10-8-28)6-3-11-31-21-13-18-16(12-20(21)30-2)24(27-14-26-18)34-22-17(25)4-5-19-23(22)33-15-32-19/h4-5,12-14H,3,6-11,15H2,1-2H3
InChIKeyKNEGWFXMTJYOPA-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.83
Rot. Bonds8

About 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline

4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline (PubChem CID 10163244) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline.

Molecular Properties

Compound Name4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
PubChem CID10163244
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
SMILESCOc1cc2c(Oc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C24H27ClN4O5/c1-28-7-9-29(10-8-28)6-3-11-31-21-13-18-16(12-20(21)30-2)24(27-14-26-18)34-22-17(25)4-5-19-23(22)33-15-32-19/h4-5,12-14H,3,6-11,15H2,1-2H3
InChIKeyKNEGWFXMTJYOPA-UHFFFAOYSA-N
XLogP3.83
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11489610
4-(1H-indol-5-yloxy)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 22030853
4-[(6-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 22030676
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 68881927
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone
CID 58960248
N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide
CID 167112882
7-methoxy-4-(1H-pyrazol-4-yloxy)-6-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 154458074
4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
CID 155767973
6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]-7-(3-piperidin-1-ylpropoxy)quinazoline
CID 22030540
1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
CID 142269989
1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
CID 142269963

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline?
The IUPAC name of 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline (CID 10163244) is 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline.
What is the SMILES notation for 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline?
The canonical SMILES for 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline is COc1cc2c(Oc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline?
The InChIKey is KNEGWFXMTJYOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-28-7-9-29(10-8-28)6-3-11-31-21-13-18-16(12-20(21)30-2)24(27-14-26-18)34-22-17(25)4-5-19-23(22)33-15-32-19/h4-5,12-14H,3,6-11,15H2,1-2H3.
What are the key properties of 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline?
4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline has a molecular weight of 486.96 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline is sourced from PubChem (CID 10163244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).