2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one

C23H34N4O3 — CID 175951506

IUPAC2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one
SMILESCc1nc2cccc(OCCCCCCCN3CCN(C4COC4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C23H34N4O3/c1-18-24-20-8-7-9-21(22(20)23(28)25-18)30-15-6-4-2-3-5-10-26-11-13-27(14-12-26)19-16-29-17-19/h7-9,19H,2-6,10-17H2,1H3,(H,24,25,28)
InChIKeyJJUNODCRYQFLLZ-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.58
Rot. Bonds10

About 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one

2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one (PubChem CID 175951506) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one
PubChem CID175951506
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one
SMILESCc1nc2cccc(OCCCCCCCN3CCN(C4COC4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C23H34N4O3/c1-18-24-20-8-7-9-21(22(20)23(28)25-18)30-15-6-4-2-3-5-10-26-11-13-27(14-12-26)19-16-29-17-19/h7-9,19H,2-6,10-17H2,1H3,(H,24,25,28)
InChIKeyJJUNODCRYQFLLZ-UHFFFAOYSA-N
XLogP2.58
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one
CID 175937880
2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one
CID 175951501
3-[2-methyl-5-[7-(4-methylpiperazin-1-yl)heptoxy]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093645
5-[3-(4-acetylpiperazin-1-yl)propoxy]-3,4-dihydroxy-1H-quinolin-2-one
CID 54716652
4-[6-(2-methylphenoxy)hexyl]morpholine
CID 5114307
2-ethyl-5-(2-morpholin-4-ylethoxy)-3-phenylquinazolin-4-one
CID 166785362
1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
CID 167050597
1-(oxetan-3-yl)-4-[2-(3-propan-2-ylphenoxy)ethyl]piperazine
CID 176757504
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
methane;1-(5-naphthalen-1-yloxypentyl)pyrrolidine
CID 160697643
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one (CID 175951506) is 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one is Cc1nc2cccc(OCCCCCCCN3CCN(C4COC4)CC3)c2c(=O)[nH]1.
What is the InChIKey of 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one?
The InChIKey is JJUNODCRYQFLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-18-24-20-8-7-9-21(22(20)23(28)25-18)30-15-6-4-2-3-5-10-26-11-13-27(14-12-26)19-16-29-17-19/h7-9,19H,2-6,10-17H2,1H3,(H,24,25,28).
What are the key properties of 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one?
2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one has a molecular weight of 414.55 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[7-[4-(oxetan-3-yl)piperazin-1-yl]heptoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 175951506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).