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

C21H20N2O2 — CID 169041010

IUPACN-[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
SMILESCC(C)C(=O)NCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C21H20N2O2/c1-15(2)21(25)22-13-20(24)23-14-18-9-4-3-7-16(18)11-12-17-8-5-6-10-19(17)23/h3-10,15H,13-14H2,1-2H3,(H,22,25)
InChIKeyZCIPBZOKSPROAB-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.71
Rot. Bonds3

About 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

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 (PubChem CID 169041010) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169041010
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC NameN-[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
SMILESCC(C)C(=O)NCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C21H20N2O2/c1-15(2)21(25)22-13-20(24)23-14-18-9-4-3-7-16(18)11-12-17-8-5-6-10-19(17)23/h3-10,15H,13-14H2,1-2H3,(H,22,25)
InChIKeyZCIPBZOKSPROAB-UHFFFAOYSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea
CID 154933986
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
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
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-hydroxypropanamide
CID 129140638
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
(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
(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide
CID 140937665
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)NCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is ZCIPBZOKSPROAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15(2)21(25)22-13-20(24)23-14-18-9-4-3-7-16(18)11-12-17-8-5-6-10-19(17)23/h3-10,15H,13-14H2,1-2H3,(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 332.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169041010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).