3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C21H21NO4 — CID 135500466

IUPAC3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2cc3c4c(c2)CCCN4CCC3)c(=O)o1
InChIInChI=1S/C21H21NO4/c1-13-10-18(24)19(21(25)26-13)17(23)7-6-14-11-15-4-2-8-22-9-3-5-16(12-14)20(15)22/h6-7,10-12,24H,2-5,8-9H2,1H3
InChIKeyFSOPAMBEHZIICJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.25
Rot. Bonds3

About 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135500466) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135500466
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2cc3c4c(c2)CCCN4CCC3)c(=O)o1
InChIInChI=1S/C21H21NO4/c1-13-10-18(24)19(21(25)26-13)17(23)7-6-14-11-15-4-2-8-22-9-3-5-16(12-14)20(15)22/h6-7,10-12,24H,2-5,8-9H2,1H3
InChIKeyFSOPAMBEHZIICJ-UHFFFAOYSA-N
XLogP3.25
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one
CID 142739744
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
4-hydroxy-6-methyl-3-[(Z)-3-piperidin-1-ylprop-2-enoyl]pyran-2-one
CID 136837053
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135771195
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
N,2-dihydroxy-5-[3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzeneamine oxide
CID 163130600
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677194
4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one
CID 135633329
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135500466) is 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)C=Cc2cc3c4c(c2)CCCN4CCC3)c(=O)o1.
What is the InChIKey of 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is FSOPAMBEHZIICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-10-18(24)19(21(25)26-13)17(23)7-6-14-11-15-4-2-8-22-9-3-5-16(12-14)20(15)22/h6-7,10-12,24H,2-5,8-9H2,1H3.
What are the key properties of 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 351.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135500466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).