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

C35H35N3O2 — CID 127039677

IUPAC2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(CCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C35H35N3O2/c36-35-37-32-23-29(27-17-15-26(16-18-27)12-8-7-11-25-9-3-1-4-10-25)19-21-31(32)34(39)38(35)24-30-20-22-33(40-30)28-13-5-2-6-14-28/h1-6,9-10,13-19,21,23,30,33H,7-8,11-12,20,22,24H2,(H2,36,37)/t30-,33+/m0/s1
InChIKeyIWRVBCSYTDOZME-BZKUTMRRSA-N
MW529.68 g/mol
LogP7.13
Rot. Bonds9

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

2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 127039677) has the molecular formula C35H35N3O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
PubChem CID127039677
Molecular FormulaC35H35N3O2
Molecular Weight529.68 g/mol
Exact Mass529.27
IUPAC Name2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(CCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C35H35N3O2/c36-35-37-32-23-29(27-17-15-26(16-18-27)12-8-7-11-25-9-3-1-4-10-25)19-21-31(32)34(39)38(35)24-30-20-22-33(40-30)28-13-5-2-6-14-28/h1-6,9-10,13-19,21,23,30,33H,7-8,11-12,20,22,24H2,(H2,36,37)/t30-,33+/m0/s1
InChIKeyIWRVBCSYTDOZME-BZKUTMRRSA-N
XLogP7.13
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (CID 127039677) is 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is Nc1nc2cc(-c3ccc(CCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1.
What is the InChIKey of 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is IWRVBCSYTDOZME-BZKUTMRRSA-N. The full InChI is InChI=1S/C35H35N3O2/c36-35-37-32-23-29(27-17-15-26(16-18-27)12-8-7-11-25-9-3-1-4-10-25)19-21-31(32)34(39)38(35)24-30-20-22-33(40-30)28-13-5-2-6-14-28/h1-6,9-10,13-19,21,23,30,33H,7-8,11-12,20,22,24H2,(H2,36,37)/t30-,33+/m0/s1.
What are the key properties of 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 529.68 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[4-(4-phenylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 127039677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).