2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane

C21H34N2O2 — CID 87153924

IUPAC2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane
SMILESC.O=C(NC1CCC2CCCC1C2)C(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C20H30N2O2.CH4/c23-19(21-17-11-10-14-5-3-7-16(17)13-14)20(24)22-12-4-8-15-6-1-2-9-18(15)22;/h9,14-17H,1-8,10-13H2,(H,21,23);1H4
InChIKeyCYSMOQMEMPJWRQ-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.01
Rot. Bonds1

About 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane

2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane (PubChem CID 87153924) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane
PubChem CID87153924
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane
SMILESC.O=C(NC1CCC2CCCC1C2)C(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C20H30N2O2.CH4/c23-19(21-17-11-10-14-5-3-7-16(17)13-14)20(24)22-12-4-8-15-6-1-2-9-18(15)22;/h9,14-17H,1-8,10-13H2,(H,21,23);1H4
InChIKeyCYSMOQMEMPJWRQ-UHFFFAOYSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane?
The IUPAC name of 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane (CID 87153924) is 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane.
What is the SMILES notation for 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane?
The canonical SMILES for 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane is C.O=C(NC1CCC2CCCC1C2)C(=O)N1CCCC2CCCC=C21.
What is the InChIKey of 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane?
The InChIKey is CYSMOQMEMPJWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.CH4/c23-19(21-17-11-10-14-5-3-7-16(17)13-14)20(24)22-12-4-8-15-6-1-2-9-18(15)22;/h9,14-17H,1-8,10-13H2,(H,21,23);1H4.
What are the key properties of 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane?
2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane has a molecular weight of 346.52 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-bicyclo[3.3.1]nonanyl)-2-oxoacetamide;methane is sourced from PubChem (CID 87153924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).