2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C19H28N2O — CID 3074822

IUPAC2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C19H28N2O/c1-14-7-5-8-15(2)19(14)20-18(22)13-16-9-6-12-21-11-4-3-10-17(16)21/h5,7-8,16-17H,3-4,6,9-13H2,1-2H3,(H,20,22)/t16-,17+/m0/s1
InChIKeyYQPNERKMUPSIDS-DLBZAZTESA-N
MW300.45 g/mol
LogP3.90
Rot. Bonds3

About 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 3074822) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID3074822
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C19H28N2O/c1-14-7-5-8-15(2)19(14)20-18(22)13-16-9-6-12-21-11-4-3-10-17(16)21/h5,7-8,16-17H,3-4,6,9-13H2,1-2H3,(H,20,22)/t16-,17+/m0/s1
InChIKeyYQPNERKMUPSIDS-DLBZAZTESA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 3074822) is 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is YQPNERKMUPSIDS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28N2O/c1-14-7-5-8-15(2)19(14)20-18(22)13-16-9-6-12-21-11-4-3-10-17(16)21/h5,7-8,16-17H,3-4,6,9-13H2,1-2H3,(H,20,22)/t16-,17+/m0/s1.
What are the key properties of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 300.45 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 3074822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).