9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one

C19H29NO — CID 70446719

IUPAC9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one
SMILESCC1=C(C)CC2C(=C1)CCN1CC(CC(C)C)C(=O)CC21
InChIInChI=1S/C19H29NO/c1-12(2)7-16-11-20-6-5-15-8-13(3)14(4)9-17(15)18(20)10-19(16)21/h8,12,16-18H,5-7,9-11H2,1-4H3
InChIKeyYZXUGJZIELQXIH-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.98
Rot. Bonds2

About 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one

9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one (PubChem CID 70446719) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one
PubChem CID70446719
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one
SMILESCC1=C(C)CC2C(=C1)CCN1CC(CC(C)C)C(=O)CC21
InChIInChI=1S/C19H29NO/c1-12(2)7-16-11-20-6-5-15-8-13(3)14(4)9-17(15)18(20)10-19(16)21/h8,12,16-18H,5-7,9-11H2,1-4H3
InChIKeyYZXUGJZIELQXIH-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one (CID 70446719) is 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one is CC1=C(C)CC2C(=C1)CCN1CC(CC(C)C)C(=O)CC21.
What is the InChIKey of 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one?
The InChIKey is YZXUGJZIELQXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-12(2)7-16-11-20-6-5-15-8-13(3)14(4)9-17(15)18(20)10-19(16)21/h8,12,16-18H,5-7,9-11H2,1-4H3.
What are the key properties of 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one?
9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one has a molecular weight of 287.45 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11,11a,11b-octahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 70446719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).