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

C35H47NO2 — CID 159766969

IUPAC1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)icosane-1,5-dione
SMILESCCCCCCCCCCCCCCCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C35H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-33(37)24-19-26-35(38)36-29-32-22-16-15-20-30(32)27-28-31-21-17-18-25-34(31)36/h15-18,20-22,25H,2-14,19,23-24,26,29H2,1H3
InChIKeyNFPXWLOHHUSQQH-UHFFFAOYSA-N
MW513.77 g/mol
LogP9.15
Rot. Bonds18

About 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

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 (PubChem CID 159766969) has the molecular formula C35H47NO2 and a molecular weight of 513.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)icosane-1,5-dione
PubChem CID159766969
Molecular FormulaC35H47NO2
Molecular Weight513.77 g/mol
Exact Mass513.36
IUPAC Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)icosane-1,5-dione
SMILESCCCCCCCCCCCCCCCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C35H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-33(37)24-19-26-35(38)36-29-32-22-16-15-20-30(32)27-28-31-21-17-18-25-34(31)36/h15-18,20-22,25H,2-14,19,23-24,26,29H2,1H3
InChIKeyNFPXWLOHHUSQQH-UHFFFAOYSA-N
XLogP9.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid
CID 157066560
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
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione
CID 161424521
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)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione
CID 158846300
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)-5-methylheptane-1,4-dione
CID 146522722
7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide
CID 161047044
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
6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide
CID 72721152
methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
CID 170936642
6-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]hexanoic acid
CID 139307991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is NFPXWLOHHUSQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-33(37)24-19-26-35(38)36-29-32-22-16-15-20-30(32)27-28-31-21-17-18-25-34(31)36/h15-18,20-22,25H,2-14,19,23-24,26,29H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 513.77 g/mol, XLogP of 9.15, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159766969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).