1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one

C21H31NO — CID 123780446

IUPAC1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one
SMILESC=CC(=O)CC12CCN(CC3CC3)C(CC(C)=C1C=C(C)C)C2
InChIInChI=1S/C21H31NO/c1-5-19(23)13-21-8-9-22(14-17-6-7-17)18(12-21)11-16(4)20(21)10-15(2)3/h5,10,17-18H,1,6-9,11-14H2,2-4H3
InChIKeyINEYPZBLJQPTRY-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one

1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one (PubChem CID 123780446) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one
PubChem CID123780446
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one
SMILESC=CC(=O)CC12CCN(CC3CC3)C(CC(C)=C1C=C(C)C)C2
InChIInChI=1S/C21H31NO/c1-5-19(23)13-21-8-9-22(14-17-6-7-17)18(12-21)11-16(4)20(21)10-15(2)3/h5,10,17-18H,1,6-9,11-14H2,2-4H3
InChIKeyINEYPZBLJQPTRY-UHFFFAOYSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
CID 143108579
(4aR,10aR)-1-propyl-2,3,4,4a,5,9,10,10a-octahydrobenzo[g]quinolin-6-one
CID 177691951
2-[1-Cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one
CID 90886620
4,8-Dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 91220159
1-(6-Cyclohexa-1,5-dien-1-yl-1-methylpiperidin-3-yl)ethanone
CID 123827345
8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 143082201

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one?
The IUPAC name of 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one (CID 123780446) is 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one.
What is the SMILES notation for 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one?
The canonical SMILES for 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one is C=CC(=O)CC12CCN(CC3CC3)C(CC(C)=C1C=C(C)C)C2.
What is the InChIKey of 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one?
The InChIKey is INEYPZBLJQPTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-5-19(23)13-21-8-9-22(14-17-6-7-17)18(12-21)11-16(4)20(21)10-15(2)3/h5,10,17-18H,1,6-9,11-14H2,2-4H3.
What are the key properties of 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one?
1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one has a molecular weight of 313.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one is sourced from PubChem (CID 123780446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).