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

C30H31N3O2 — CID 127028385

IUPAC2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(CCC4CC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C30H31N3O2/c31-30-32-27-18-24(22-12-10-21(11-13-22)9-8-20-6-7-20)14-16-26(27)29(34)33(30)19-25-15-17-28(35-25)23-4-2-1-3-5-23/h1-5,10-14,16,18,20,25,28H,6-9,15,17,19H2,(H2,31,32)/t25-,28+/m0/s1
InChIKeyWTRBPPZFGGFRNM-LBNVMWSVSA-N
MW465.60 g/mol
LogP5.91
Rot. Bonds7

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

2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 127028385) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
PubChem CID127028385
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(CCC4CC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C30H31N3O2/c31-30-32-27-18-24(22-12-10-21(11-13-22)9-8-20-6-7-20)14-16-26(27)29(34)33(30)19-25-15-17-28(35-25)23-4-2-1-3-5-23/h1-5,10-14,16,18,20,25,28H,6-9,15,17,19H2,(H2,31,32)/t25-,28+/m0/s1
InChIKeyWTRBPPZFGGFRNM-LBNVMWSVSA-N
XLogP5.91
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.91
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-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (CID 127028385) is 2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is Nc1nc2cc(-c3ccc(CCC4CC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1.
What is the InChIKey of 2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is WTRBPPZFGGFRNM-LBNVMWSVSA-N. The full InChI is InChI=1S/C30H31N3O2/c31-30-32-27-18-24(22-12-10-21(11-13-22)9-8-20-6-7-20)14-16-26(27)29(34)33(30)19-25-15-17-28(35-25)23-4-2-1-3-5-23/h1-5,10-14,16,18,20,25,28H,6-9,15,17,19H2,(H2,31,32)/t25-,28+/m0/s1.
What are the key properties of 2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 465.60 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[4-(2-cyclopropylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 127028385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).