2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one

C31H33N3O2 — CID 127027762

IUPAC2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(C4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C31H33N3O2/c32-31-33-28-19-25(23-13-11-22(12-14-23)21-7-3-1-4-8-21)15-17-27(28)30(35)34(31)20-26-16-18-29(36-26)24-9-5-2-6-10-24/h2,5-6,9-15,17,19,21,26,29H,1,3-4,7-8,16,18,20H2,(H2,32,33)/t26-,29+/m0/s1
InChIKeyOPSZWJQUFHXVBA-LITSAYRRSA-N
MW479.62 g/mol
LogP6.61
Rot. Bonds5

About 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one

2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 127027762) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
PubChem CID127027762
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(C4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C31H33N3O2/c32-31-33-28-19-25(23-13-11-22(12-14-23)21-7-3-1-4-8-21)15-17-27(28)30(35)34(31)20-26-16-18-29(36-26)24-9-5-2-6-10-24/h2,5-6,9-15,17,19,21,26,29H,1,3-4,7-8,16,18,20H2,(H2,32,33)/t26-,29+/m0/s1
InChIKeyOPSZWJQUFHXVBA-LITSAYRRSA-N
XLogP6.61
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (CID 127027762) is 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is Nc1nc2cc(-c3ccc(C4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1.
What is the InChIKey of 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is OPSZWJQUFHXVBA-LITSAYRRSA-N. The full InChI is InChI=1S/C31H33N3O2/c32-31-33-28-19-25(23-13-11-22(12-14-23)21-7-3-1-4-8-21)15-17-27(28)30(35)34(31)20-26-16-18-29(36-26)24-9-5-2-6-10-24/h2,5-6,9-15,17,19,21,26,29H,1,3-4,7-8,16,18,20H2,(H2,32,33)/t26-,29+/m0/s1.
What are the key properties of 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 479.62 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(4-cyclohexylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 127027762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).