5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine

C24H30N2O — CID 168919536

IUPAC5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine
SMILESCNC(C)C.O=CCCCCN1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C20H19NO.C4H11N/c22-15-7-1-6-14-21-16-19-10-3-2-8-17(19)12-13-18-9-4-5-11-20(18)21;1-4(2)5-3/h2-5,8-11,15H,1,6-7,14,16H2;4-5H,1-3H3
InChIKeyNVVUNIRWUOUVBI-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.39
Rot. Bonds6

About 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine

5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine (PubChem CID 168919536) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine.

Molecular Properties

Compound Name5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine
PubChem CID168919536
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine
SMILESCNC(C)C.O=CCCCCN1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C20H19NO.C4H11N/c22-15-7-1-6-14-21-16-19-10-3-2-8-17(19)12-13-18-9-4-5-11-20(18)21;1-4(2)5-3/h2-5,8-11,15H,1,6-7,14,16H2;4-5H,1-3H3
InChIKeyNVVUNIRWUOUVBI-UHFFFAOYSA-N
XLogP4.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine with MolForge

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Related Compounds

ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane
CID 167556352
2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 167663934
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
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
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
4-(1,3-dihydroisoindol-2-yl)butanal
CID 115017901
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]-4-methylpentanamide
CID 130209766
(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
2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 139373276
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
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine?
The IUPAC name of 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine (CID 168919536) is 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine.
What is the SMILES notation for 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine?
The canonical SMILES for 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine is CNC(C)C.O=CCCCCN1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine?
The InChIKey is NVVUNIRWUOUVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO.C4H11N/c22-15-7-1-6-14-21-16-19-10-3-2-8-17(19)12-13-18-9-4-5-11-20(18)21;1-4(2)5-3/h2-5,8-11,15H,1,6-7,14,16H2;4-5H,1-3H3.
What are the key properties of 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine?
5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine has a molecular weight of 362.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine is sourced from PubChem (CID 168919536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).