8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one

C24H29N3O4 — CID 58172505

IUPAC8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one
SMILESCOc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)CO
InChIInChI=1S/C24H29N3O4/c1-30-22-14-21-20(13-23(22)31-12-8-3-2-7-11-19(29)16-28)24(27-17-26-21)25-15-18-9-5-4-6-10-18/h4-6,9-10,13-14,17,28H,2-3,7-8,11-12,15-16H2,1H3,(H,25,26,27)
InChIKeyBOYYUPZKSWYYTK-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.14
Rot. Bonds13

About 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one

8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one (PubChem CID 58172505) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one.

Molecular Properties

Compound Name8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one
PubChem CID58172505
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one
SMILESCOc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)CO
InChIInChI=1S/C24H29N3O4/c1-30-22-14-21-20(13-23(22)31-12-8-3-2-7-11-19(29)16-28)24(27-17-26-21)25-15-18-9-5-4-6-10-18/h4-6,9-10,13-14,17,28H,2-3,7-8,11-12,15-16H2,1H3,(H,25,26,27)
InChIKeyBOYYUPZKSWYYTK-UHFFFAOYSA-N
XLogP4.14
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 68728406
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine
CID 1474879
[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid
CID 154672976
6-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 127028037
7-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 127028038
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
bis[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenoxy]-oxophosphanium
CID 155026757
7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 66755705
N-[(3,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 21002356
N-benzyl-6,7,8-trimethoxyquinazolin-4-amine
CID 18796773

Frequently Asked Questions

What is the IUPAC name of 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one?
The IUPAC name of 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one (CID 58172505) is 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one.
What is the SMILES notation for 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one?
The canonical SMILES for 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one is COc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)CO.
What is the InChIKey of 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one?
The InChIKey is BOYYUPZKSWYYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-30-22-14-21-20(13-23(22)31-12-8-3-2-7-11-19(29)16-28)24(27-17-26-21)25-15-18-9-5-4-6-10-18/h4-6,9-10,13-14,17,28H,2-3,7-8,11-12,15-16H2,1H3,(H,25,26,27).
What are the key properties of 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one?
8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one has a molecular weight of 423.51 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one is sourced from PubChem (CID 58172505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).