[2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone

C24H22N4O3 — CID 118011937

IUPAC[2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2CC3=C(CCC=C3)C2)c2cc(-c3ccc(O)cc3CO)ccc2n1
InChIInChI=1S/C24H22N4O3/c25-24-26-21-8-5-14(19-7-6-18(30)9-17(19)13-29)10-20(21)22(27-24)23(31)28-11-15-3-1-2-4-16(15)12-28/h1,3,5-10,29-30H,2,4,11-13H2,(H2,25,26,27)
InChIKeyXDWAZNYFKBWRGC-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.18
Rot. Bonds3

About [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone

[2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone (PubChem CID 118011937) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone
PubChem CID118011937
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name[2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2CC3=C(CCC=C3)C2)c2cc(-c3ccc(O)cc3CO)ccc2n1
InChIInChI=1S/C24H22N4O3/c25-24-26-21-8-5-14(19-7-6-18(30)9-17(19)13-29)10-20(21)22(27-24)23(31)28-11-15-3-1-2-4-16(15)12-28/h1,3,5-10,29-30H,2,4,11-13H2,(H2,25,26,27)
InChIKeyXDWAZNYFKBWRGC-UHFFFAOYSA-N
XLogP3.18
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone (CID 118011937) is [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2CC3=C(CCC=C3)C2)c2cc(-c3ccc(O)cc3CO)ccc2n1.
What is the InChIKey of [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone?
The InChIKey is XDWAZNYFKBWRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c25-24-26-21-8-5-14(19-7-6-18(30)9-17(19)13-29)10-20(21)22(27-24)23(31)28-11-15-3-1-2-4-16(15)12-28/h1,3,5-10,29-30H,2,4,11-13H2,(H2,25,26,27).
What are the key properties of [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone?
[2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone has a molecular weight of 414.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[4-hydroxy-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3,4,5-tetrahydroisoindol-2-yl)methanone is sourced from PubChem (CID 118011937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).