methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate

C16H20N2O2 — CID 118695739

IUPACmethyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate
SMILESCOC(=O)c1ccccc1C1NCNC2=CCCCC21
InChIInChI=1S/C16H20N2O2/c1-20-16(19)12-7-3-2-6-11(12)15-13-8-4-5-9-14(13)17-10-18-15/h2-3,6-7,9,13,15,17-18H,4-5,8,10H2,1H3
InChIKeyUATVRVIIABTGKD-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.35
Rot. Bonds2

About methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate

methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate (PubChem CID 118695739) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate
PubChem CID118695739
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate
SMILESCOC(=O)c1ccccc1C1NCNC2=CCCCC21
InChIInChI=1S/C16H20N2O2/c1-20-16(19)12-7-3-2-6-11(12)15-13-8-4-5-9-14(13)17-10-18-15/h2-3,6-7,9,13,15,17-18H,4-5,8,10H2,1H3
InChIKeyUATVRVIIABTGKD-UHFFFAOYSA-N
XLogP2.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate?
The IUPAC name of methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate (CID 118695739) is methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate.
What is the SMILES notation for methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate?
The canonical SMILES for methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate is COC(=O)c1ccccc1C1NCNC2=CCCCC21.
What is the InChIKey of methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate?
The InChIKey is UATVRVIIABTGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-20-16(19)12-7-3-2-6-11(12)15-13-8-4-5-9-14(13)17-10-18-15/h2-3,6-7,9,13,15,17-18H,4-5,8,10H2,1H3.
What are the key properties of methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate?
methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate has a molecular weight of 272.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate is sourced from PubChem (CID 118695739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).