3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C16H20N2O4 — CID 122198063

IUPAC3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOc1ccc(CN2C(=O)N(O)C(=O)C3CCCCC32)cc1
InChIInChI=1S/C16H20N2O4/c1-22-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15(19)18(21)16(17)20/h6-9,13-14,21H,2-5,10H2,1H3
InChIKeyJUVGJNBSZXSCGY-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.41
Rot. Bonds3

About 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 122198063) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID122198063
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOc1ccc(CN2C(=O)N(O)C(=O)C3CCCCC32)cc1
InChIInChI=1S/C16H20N2O4/c1-22-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15(19)18(21)16(17)20/h6-9,13-14,21H,2-5,10H2,1H3
InChIKeyJUVGJNBSZXSCGY-UHFFFAOYSA-N
XLogP2.41
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 122198063) is 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is COc1ccc(CN2C(=O)N(O)C(=O)C3CCCCC32)cc1.
What is the InChIKey of 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is JUVGJNBSZXSCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15(19)18(21)16(17)20/h6-9,13-14,21H,2-5,10H2,1H3.
What are the key properties of 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 304.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 122198063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).