N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

C23H25ClN4O4 — CID 5330196

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C23H25ClN4O4/c1-28-7-5-14(6-8-28)11-30-20-10-17-15(9-19(20)29-2)23(26-12-25-17)27-21-16(24)3-4-18-22(21)32-13-31-18/h3-4,9-10,12,14H,5-8,11,13H2,1-2H3,(H,25,26,27)
InChIKeyUYKYCBACTCRLLP-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.48
Rot. Bonds6

About N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (PubChem CID 5330196) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
PubChem CID5330196
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C23H25ClN4O4/c1-28-7-5-14(6-8-28)11-30-20-10-17-15(9-19(20)29-2)23(26-12-25-17)27-21-16(24)3-4-18-22(21)32-13-31-18/h3-4,9-10,12,14H,5-8,11,13H2,1-2H3,(H,25,26,27)
InChIKeyUYKYCBACTCRLLP-UHFFFAOYSA-N
XLogP4.48
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (CID 5330196) is N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The InChIKey is UYKYCBACTCRLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-28-7-5-14(6-8-28)11-30-20-10-17-15(9-19(20)29-2)23(26-12-25-17)27-21-16(24)3-4-18-22(21)32-13-31-18/h3-4,9-10,12,14H,5-8,11,13H2,1-2H3,(H,25,26,27).
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine has a molecular weight of 456.93 g/mol, XLogP of 4.48, 6 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-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is sourced from PubChem (CID 5330196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).