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

C33H31N3O2 — CID 127028711

IUPAC2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C33H31N3O2/c34-33-35-30-21-27(25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23)17-19-29(30)32(37)36(33)22-28-18-20-31(38-28)26-9-5-2-6-10-26/h1-10,13-17,19,21,28,31H,11-12,18,20,22H2,(H2,34,35)/t28-,31+/m0/s1
InChIKeyWONFBFPBJGJPFY-QCENPCRXSA-N
MW501.63 g/mol
LogP6.35
Rot. Bonds7

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

2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 127028711) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
PubChem CID127028711
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC Name2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C33H31N3O2/c34-33-35-30-21-27(25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23)17-19-29(30)32(37)36(33)22-28-18-20-31(38-28)26-9-5-2-6-10-26/h1-10,13-17,19,21,28,31H,11-12,18,20,22H2,(H2,34,35)/t28-,31+/m0/s1
InChIKeyWONFBFPBJGJPFY-QCENPCRXSA-N
XLogP6.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.35
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-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (CID 127028711) is 2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is Nc1nc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1.
What is the InChIKey of 2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is WONFBFPBJGJPFY-QCENPCRXSA-N. The full InChI is InChI=1S/C33H31N3O2/c34-33-35-30-21-27(25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23)17-19-29(30)32(37)36(33)22-28-18-20-31(38-28)26-9-5-2-6-10-26/h1-10,13-17,19,21,28,31H,11-12,18,20,22H2,(H2,34,35)/t28-,31+/m0/s1.
What are the key properties of 2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
2-amino-7-[4-(2-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 501.63 g/mol, XLogP of 6.35, 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-phenylethyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 127028711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).