N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

C24H27ClN4O4 — CID 5330197

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
InChIKeyQHIMVPIOWKYPSO-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.02
Rot. Bonds8

About N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 5330197) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID5330197
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
InChIKeyQHIMVPIOWKYPSO-UHFFFAOYSA-N
XLogP5.02
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (CID 5330197) is N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is QHIMVPIOWKYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28).
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 470.96 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 5330197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).