1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one

C19H27NO3 — CID 45380443

IUPAC1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one
SMILES[2H]c1c(OC)c(OC([2H])([2H])[2H])c([2H])c2c1C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])(CC(C)C)C(=O)C([2H])([2H])C21[2H]
InChIInChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i4D3,5D2,6D2,8D,9D,10D2,11D2,14D,16D
InChIKeyMKJIEFSOBYUXJB-JOWCKCLKSA-N
MW332.52 g/mol
LogP3.24
Rot. Bonds5

About 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one

1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one (PubChem CID 45380443) has the molecular formula C19H27NO3 and a molecular weight of 332.52 g/mol. Its IUPAC name is 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one.

Molecular Properties

Compound Name1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one
PubChem CID45380443
Molecular FormulaC19H27NO3
Molecular Weight332.52 g/mol
Exact Mass332.29
IUPAC Name1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one
SMILES[2H]c1c(OC)c(OC([2H])([2H])[2H])c([2H])c2c1C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])(CC(C)C)C(=O)C([2H])([2H])C21[2H]
InChIInChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i4D3,5D2,6D2,8D,9D,10D2,11D2,14D,16D
InChIKeyMKJIEFSOBYUXJB-JOWCKCLKSA-N
XLogP3.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one?
The IUPAC name of 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one (CID 45380443) is 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one.
What is the SMILES notation for 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one?
The canonical SMILES for 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one is [2H]c1c(OC)c(OC([2H])([2H])[2H])c([2H])c2c1C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])(CC(C)C)C(=O)C([2H])([2H])C21[2H].
What is the InChIKey of 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one?
The InChIKey is MKJIEFSOBYUXJB-JOWCKCLKSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i4D3,5D2,6D2,8D,9D,10D2,11D2,14D,16D.
What are the key properties of 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one?
1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one has a molecular weight of 332.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one is sourced from PubChem (CID 45380443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).