3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one

C21H27N3O — CID 10472268

IUPAC3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one
SMILESC=CCn1c(N2CC3(C)CC2CC(C)(C)C3)nc2ccccc2c1=O
InChIInChI=1S/C21H27N3O/c1-5-10-23-18(25)16-8-6-7-9-17(16)22-19(23)24-14-21(4)12-15(24)11-20(2,3)13-21/h5-9,15H,1,10-14H2,2-4H3
InChIKeyLBOWBIVJHHCVAO-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.99
Rot. Bonds3

About 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one

3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one (PubChem CID 10472268) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one
PubChem CID10472268
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one
SMILESC=CCn1c(N2CC3(C)CC2CC(C)(C)C3)nc2ccccc2c1=O
InChIInChI=1S/C21H27N3O/c1-5-10-23-18(25)16-8-6-7-9-17(16)22-19(23)24-14-21(4)12-15(24)11-20(2,3)13-21/h5-9,15H,1,10-14H2,2-4H3
InChIKeyLBOWBIVJHHCVAO-UHFFFAOYSA-N
XLogP3.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one with MolForge

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Related Compounds

2-phenyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
CID 6565616
2-ethyl-3-prop-2-enylquinazolin-4-one
CID 154543894
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
CID 98088929
5-fluoro-3-prop-2-enyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one;5-fluoro-3-propyl-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.1.1]heptan-6-yl]quinazolin-4-one
CID 159004986
3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23987164
3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23935366
2-(piperidin-1-ylmethyl)-3-prop-2-enylquinazolin-4-one
CID 124927087
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680344
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680340
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 31048499

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one?
The IUPAC name of 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one (CID 10472268) is 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one?
The canonical SMILES for 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one is C=CCn1c(N2CC3(C)CC2CC(C)(C)C3)nc2ccccc2c1=O.
What is the InChIKey of 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one?
The InChIKey is LBOWBIVJHHCVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-5-10-23-18(25)16-8-6-7-9-17(16)22-19(23)24-14-21(4)12-15(24)11-20(2,3)13-21/h5-9,15H,1,10-14H2,2-4H3.
What are the key properties of 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one?
3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one has a molecular weight of 337.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinazolin-4-one is sourced from PubChem (CID 10472268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).