acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)

C33H36N6O9 — CID 159744431

IUPACacetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)
SMILESCC(=O)O.COC(C)=O.COC(C)=O.Cn1cnc2ccccc2c1=O.O=c1[nH]cnc2ccccc12.O=c1[nH]cnc2ccccc12
InChIInChI=1S/C9H8N2O.2C8H6N2O.2C3H6O2.C2H4O2/c1-11-6-10-8-5-3-2-4-7(8)9(11)12;2*11-8-6-3-1-2-4-7(6)9-5-10-8;2*1-3(4)5-2;1-2(3)4/h2-6H,1H3;2*1-5H,(H,9,10,11);2*1-2H3;1H3,(H,3,4)
InChIKeyDKWLCNYFZDKTJK-UHFFFAOYSA-N
MW660.68 g/mol
LogP3.23
Rot. Bonds

About acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)

acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one) (PubChem CID 159744431) has the molecular formula C33H36N6O9 and a molecular weight of 660.68 g/mol. Its IUPAC name is acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one).

Molecular Properties

Compound Nameacetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)
PubChem CID159744431
Molecular FormulaC33H36N6O9
Molecular Weight660.68 g/mol
Exact Mass660.25
IUPAC Nameacetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)
SMILESCC(=O)O.COC(C)=O.COC(C)=O.Cn1cnc2ccccc2c1=O.O=c1[nH]cnc2ccccc12.O=c1[nH]cnc2ccccc12
InChIInChI=1S/C9H8N2O.2C8H6N2O.2C3H6O2.C2H4O2/c1-11-6-10-8-5-3-2-4-7(8)9(11)12;2*11-8-6-3-1-2-4-7(6)9-5-10-8;2*1-3(4)5-2;1-2(3)4/h2-6H,1H3;2*1-5H,(H,9,10,11);2*1-2H3;1H3,(H,3,4)
InChIKeyDKWLCNYFZDKTJK-UHFFFAOYSA-N
XLogP3.23
TPSA216.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one) with MolForge

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Related Compounds

methane;3H-quinazolin-4-one
CID 143348425
ethane;iodomethane;3H-quinazolin-4-one
CID 136650915
methyl 3-oxo-5-(4-oxoquinazolin-3-yl)pentanoate
CID 46949976
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110
(E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid
CID 12841549
3-methyl-6-(5-phenyl-1H-pyrazol-3-yl)quinazolin-4-one
CID 164522423
6-phenyl-3H-quinazolin-4-one
CID 135741302
3H-pyrimido[5,4-c]quinolin-4-one
CID 135802600
2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid
CID 4835959
3-[(5-methyl-1H-imidazol-4-yl)methyl]quinazolin-4-one
CID 10421762
2-(4-oxo-3H-quinazolin-6-yl)-3H-quinazolin-4-one
CID 168553315
ethane;7-phenylmethoxy-3H-quinazolin-4-one
CID 136656815

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)?
The IUPAC name of acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one) (CID 159744431) is acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one).
What is the SMILES notation for acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)?
The canonical SMILES for acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one) is CC(=O)O.COC(C)=O.COC(C)=O.Cn1cnc2ccccc2c1=O.O=c1[nH]cnc2ccccc12.O=c1[nH]cnc2ccccc12.
What is the InChIKey of acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)?
The InChIKey is DKWLCNYFZDKTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.2C8H6N2O.2C3H6O2.C2H4O2/c1-11-6-10-8-5-3-2-4-7(8)9(11)12;2*11-8-6-3-1-2-4-7(6)9-5-10-8;2*1-3(4)5-2;1-2(3)4/h2-6H,1H3;2*1-5H,(H,9,10,11);2*1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one)?
acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one) has a molecular weight of 660.68 g/mol, XLogP of 3.23, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl acetate;3-methylquinazolin-4-one;bis(3H-quinazolin-4-one) is sourced from PubChem (CID 159744431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).