1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one

C20H25N3O — CID 146879288

IUPAC1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one
SMILESCc1nc(C(C)(C)CC(=O)C2[C@H]3CNC[C@@H]23)c2cccc(C)c2n1
InChIInChI=1S/C20H25N3O/c1-11-6-5-7-13-18(11)22-12(2)23-19(13)20(3,4)8-16(24)17-14-9-21-10-15(14)17/h5-7,14-15,17,21H,8-10H2,1-4H3/t14-,15+,17?
InChIKeySRMSKYMMIYWWOD-FKEKPDDDSA-N
MW323.44 g/mol
LogP2.95
Rot. Bonds4

About 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one

1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one (PubChem CID 146879288) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one
PubChem CID146879288
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one
SMILESCc1nc(C(C)(C)CC(=O)C2[C@H]3CNC[C@@H]23)c2cccc(C)c2n1
InChIInChI=1S/C20H25N3O/c1-11-6-5-7-13-18(11)22-12(2)23-19(13)20(3,4)8-16(24)17-14-9-21-10-15(14)17/h5-7,14-15,17,21H,8-10H2,1-4H3/t14-,15+,17?
InChIKeySRMSKYMMIYWWOD-FKEKPDDDSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one?
The IUPAC name of 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one (CID 146879288) is 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one is Cc1nc(C(C)(C)CC(=O)C2[C@H]3CNC[C@@H]23)c2cccc(C)c2n1.
What is the InChIKey of 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one?
The InChIKey is SRMSKYMMIYWWOD-FKEKPDDDSA-N. The full InChI is InChI=1S/C20H25N3O/c1-11-6-5-7-13-18(11)22-12(2)23-19(13)20(3,4)8-16(24)17-14-9-21-10-15(14)17/h5-7,14-15,17,21H,8-10H2,1-4H3/t14-,15+,17?.
What are the key properties of 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one?
1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one has a molecular weight of 323.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2,8-dimethylquinazolin-4-yl)-3-methylbutan-1-one is sourced from PubChem (CID 146879288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).