5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one

C20H27NO3 — CID 3047241

IUPAC5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one
SMILESCOc1cc2c3c(c1OC)C1(CCCCC1=O)CCC3N(C)CC2
InChIInChI=1S/C20H27NO3/c1-21-11-8-13-12-15(23-2)19(24-3)18-17(13)14(21)7-10-20(18)9-5-4-6-16(20)22/h12,14H,4-11H2,1-3H3
InChIKeyMKTHURZUANJMRB-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.41
Rot. Bonds2

About 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one

5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one (PubChem CID 3047241) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one
PubChem CID3047241
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one
SMILESCOc1cc2c3c(c1OC)C1(CCCCC1=O)CCC3N(C)CC2
InChIInChI=1S/C20H27NO3/c1-21-11-8-13-12-15(23-2)19(24-3)18-17(13)14(21)7-10-20(18)9-5-4-6-16(20)22/h12,14H,4-11H2,1-3H3
InChIKeyMKTHURZUANJMRB-UHFFFAOYSA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one?
The IUPAC name of 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one (CID 3047241) is 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one?
The canonical SMILES for 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one is COc1cc2c3c(c1OC)C1(CCCCC1=O)CCC3N(C)CC2.
What is the InChIKey of 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one?
The InChIKey is MKTHURZUANJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-21-11-8-13-12-15(23-2)19(24-3)18-17(13)14(21)7-10-20(18)9-5-4-6-16(20)22/h12,14H,4-11H2,1-3H3.
What are the key properties of 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one?
5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one has a molecular weight of 329.44 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 3047241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).