1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione

C24H25NO2 — CID 171532203

IUPAC1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
SMILESCCC(C)C(=O)CCC(=O)N1Cc2ccccc2C#CC2=C1C=CCC=C2
InChIInChI=1S/C24H25NO2/c1-3-18(2)23(26)15-16-24(27)25-17-21-11-8-7-9-19(21)13-14-20-10-5-4-6-12-22(20)25/h5-12,18H,3-4,15-17H2,1-2H3
InChIKeyGSDNYBMPYGQONB-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.55
Rot. Bonds5

About 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione

1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione (PubChem CID 171532203) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione.

Molecular Properties

Compound Name1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
PubChem CID171532203
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
SMILESCCC(C)C(=O)CCC(=O)N1Cc2ccccc2C#CC2=C1C=CCC=C2
InChIInChI=1S/C24H25NO2/c1-3-18(2)23(26)15-16-24(27)25-17-21-11-8-7-9-19(21)13-14-20-10-5-4-6-12-22(20)25/h5-12,18H,3-4,15-17H2,1-2H3
InChIKeyGSDNYBMPYGQONB-UHFFFAOYSA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
CID 146522722
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
CID 118442173
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)heptane-1,6-dione;phosphorosomethane
CID 162128892
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide;molecular hydrogen
CID 176713227
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-methylpentanamide
CID 130209766
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-oxobutanamide
CID 170905113
6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-(2-methylpropyl)-6-oxohexanamide
CID 170972313
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)icosane-1,5-dione
CID 159766969
(2,5-dioxopyrrol-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate
CID 154625345
N-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]-2-methylpropanamide
CID 169041010
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-(2-ethoxyethyl)-4-oxobutanamide
CID 146607976
(2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide
CID 149335721

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione?
The IUPAC name of 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione (CID 171532203) is 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione.
What is the SMILES notation for 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione?
The canonical SMILES for 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione is CCC(C)C(=O)CCC(=O)N1Cc2ccccc2C#CC2=C1C=CCC=C2.
What is the InChIKey of 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione?
The InChIKey is GSDNYBMPYGQONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-3-18(2)23(26)15-16-24(27)25-17-21-11-8-7-9-19(21)13-14-20-10-5-4-6-12-22(20)25/h5-12,18H,3-4,15-17H2,1-2H3.
What are the key properties of 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione?
1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione has a molecular weight of 359.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azatricyclo[10.5.0.04,9]heptadeca-1(12),4,6,8,13,16-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione is sourced from PubChem (CID 171532203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).