3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C18H22N4O — CID 56753950

IUPAC3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESC=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCn1nnc2ccccc21
InChIInChI=1S/C18H22N4O/c1-3-7-15-9-6-8-14(2)22(15)18(23)12-13-21-17-11-5-4-10-16(17)19-20-21/h3-6,8,10-11,14-15H,1,7,9,12-13H2,2H3/t14-,15-/m1/s1
InChIKeyGQQYNGWJSLHFOM-HUUCEWRRSA-N
MW310.40 g/mol
LogP2.94
Rot. Bonds5

About 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 56753950) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID56753950
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESC=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCn1nnc2ccccc21
InChIInChI=1S/C18H22N4O/c1-3-7-15-9-6-8-14(2)22(15)18(23)12-13-21-17-11-5-4-10-16(17)19-20-21/h3-6,8,10-11,14-15H,1,7,9,12-13H2,2H3/t14-,15-/m1/s1
InChIKeyGQQYNGWJSLHFOM-HUUCEWRRSA-N
XLogP2.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 56753950) is 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is GQQYNGWJSLHFOM-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-7-15-9-6-8-14(2)22(15)18(23)12-13-21-17-11-5-4-10-16(17)19-20-21/h3-6,8,10-11,14-15H,1,7,9,12-13H2,2H3/t14-,15-/m1/s1.
What are the key properties of 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 56753950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).