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

C34H33N3O2 — CID 127028712

IUPAC2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C34H33N3O2/c35-34-36-31-22-28(26-16-14-25(15-17-26)11-7-10-24-8-3-1-4-9-24)18-20-30(31)33(38)37(34)23-29-19-21-32(39-29)27-12-5-2-6-13-27/h1-6,8-9,12-18,20,22,29,32H,7,10-11,19,21,23H2,(H2,35,36)/t29-,32+/m0/s1
InChIKeyOBJZAQZWSSSART-BHDXBOSCSA-N
MW515.66 g/mol
LogP6.74
Rot. Bonds8

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

2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one (PubChem CID 127028712) has the molecular formula C34H33N3O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one
PubChem CID127028712
Molecular FormulaC34H33N3O2
Molecular Weight515.66 g/mol
Exact Mass515.26
IUPAC Name2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIInChI=1S/C34H33N3O2/c35-34-36-31-22-28(26-16-14-25(15-17-26)11-7-10-24-8-3-1-4-9-24)18-20-30(31)33(38)37(34)23-29-19-21-32(39-29)27-12-5-2-6-13-27/h1-6,8-9,12-18,20,22,29,32H,7,10-11,19,21,23H2,(H2,35,36)/t29-,32+/m0/s1
InChIKeyOBJZAQZWSSSART-BHDXBOSCSA-N
XLogP6.74
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one (CID 127028712) is 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one is Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1.
What is the InChIKey of 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one?
The InChIKey is OBJZAQZWSSSART-BHDXBOSCSA-N. The full InChI is InChI=1S/C34H33N3O2/c35-34-36-31-22-28(26-16-14-25(15-17-26)11-7-10-24-8-3-1-4-9-24)18-20-30(31)33(38)37(34)23-29-19-21-32(39-29)27-12-5-2-6-13-27/h1-6,8-9,12-18,20,22,29,32H,7,10-11,19,21,23H2,(H2,35,36)/t29-,32+/m0/s1.
What are the key properties of 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one?
2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one has a molecular weight of 515.66 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]-7-[4-(3-phenylpropyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 127028712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).