[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C23H25N5O6 — CID 21434807

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)C(O)C3)nc(N)c2cc1OC
InChIInChI=1S/C23H25N5O6/c1-31-17-9-13-14(10-18(17)32-2)25-23(26-21(13)24)27-7-8-28(20(29)11-27)22(30)19-12-33-15-5-3-4-6-16(15)34-19/h3-6,9-10,19-20,29H,7-8,11-12H2,1-2H3,(H2,24,25,26)
InChIKeyCISZZZMMBQCHRO-UHFFFAOYSA-N
MW467.48 g/mol
LogP1.04
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 21434807) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID21434807
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)C(O)C3)nc(N)c2cc1OC
InChIInChI=1S/C23H25N5O6/c1-31-17-9-13-14(10-18(17)32-2)25-23(26-21(13)24)27-7-8-28(20(29)11-27)22(30)19-12-33-15-5-3-4-6-16(15)34-19/h3-6,9-10,19-20,29H,7-8,11-12H2,1-2H3,(H2,24,25,26)
InChIKeyCISZZZMMBQCHRO-UHFFFAOYSA-N
XLogP1.04
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 21434807) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)C(O)C3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is CISZZZMMBQCHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-31-17-9-13-14(10-18(17)32-2)25-23(26-21(13)24)27-7-8-28(20(29)11-27)22(30)19-12-33-15-5-3-4-6-16(15)34-19/h3-6,9-10,19-20,29H,7-8,11-12H2,1-2H3,(H2,24,25,26).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 467.48 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 21434807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).