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

C30H33N3O2 — CID 127028386

IUPAC2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESCC(C)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIInChI=1S/C30H33N3O2/c1-20(2)8-9-21-10-12-22(13-11-21)24-14-16-26-27(18-24)32-30(31)33(29(26)34)19-25-15-17-28(35-25)23-6-4-3-5-7-23/h3-7,10-14,16,18,20,25,28H,8-9,15,17,19H2,1-2H3,(H2,31,32)/t25-,28+/m0/s1
InChIKeyWWPKSOZODYTMPO-LBNVMWSVSA-N
MW467.61 g/mol
LogP6.15
Rot. Bonds7

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

2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 127028386) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
PubChem CID127028386
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESCC(C)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIInChI=1S/C30H33N3O2/c1-20(2)8-9-21-10-12-22(13-11-21)24-14-16-26-27(18-24)32-30(31)33(29(26)34)19-25-15-17-28(35-25)23-6-4-3-5-7-23/h3-7,10-14,16,18,20,25,28H,8-9,15,17,19H2,1-2H3,(H2,31,32)/t25-,28+/m0/s1
InChIKeyWWPKSOZODYTMPO-LBNVMWSVSA-N
XLogP6.15
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.15
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-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (CID 127028386) is 2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is CC(C)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1.
What is the InChIKey of 2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is WWPKSOZODYTMPO-LBNVMWSVSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-20(2)8-9-21-10-12-22(13-11-21)24-14-16-26-27(18-24)32-30(31)33(29(26)34)19-25-15-17-28(35-25)23-6-4-3-5-7-23/h3-7,10-14,16,18,20,25,28H,8-9,15,17,19H2,1-2H3,(H2,31,32)/t25-,28+/m0/s1.
What are the key properties of 2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
2-amino-7-[4-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 467.61 g/mol, XLogP of 6.15, 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-(3-methylbutyl)phenyl]-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 127028386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).