ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone

C30H36N2O3 — CID 169175667

IUPACethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
SMILESCC.CN1CCOCC1.Cc1ccc2c(C(=O)c3c(C)n4c5c(cccc35)OCC4)cccc2c1
InChIInChI=1S/C23H19NO2.C5H11NO.C2H6/c1-14-9-10-17-16(13-14)5-3-6-18(17)23(25)21-15(2)24-11-12-26-20-8-4-7-19(21)22(20)24;1-6-2-4-7-5-3-6;1-2/h3-10,13H,11-12H2,1-2H3;2-5H2,1H3;1-2H3
InChIKeyRFSIXVXTPUDISY-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.01
Rot. Bonds2

About ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone

ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone (PubChem CID 169175667) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone.

Molecular Properties

Compound Nameethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
PubChem CID169175667
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Nameethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
SMILESCC.CN1CCOCC1.Cc1ccc2c(C(=O)c3c(C)n4c5c(cccc35)OCC4)cccc2c1
InChIInChI=1S/C23H19NO2.C5H11NO.C2H6/c1-14-9-10-17-16(13-14)5-3-6-18(17)23(25)21-15(2)24-11-12-26-20-8-4-7-19(21)22(20)24;1-6-2-4-7-5-3-6;1-2/h3-10,13H,11-12H2,1-2H3;2-5H2,1H3;1-2H3
InChIKeyRFSIXVXTPUDISY-UHFFFAOYSA-N
XLogP6.01
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone
CID 59972687
[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
CID 54023319
[(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
CID 163605289
naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
CID 154179948
[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-4-yl]-naphthalen-1-ylmethanone
CID 53358257
(2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 15030128
1-(6-methylnaphthalen-1-yl)ethanone
CID 15563484
(7-methylnaphthalen-1-yl)-(2-methyl-1-propylindol-3-yl)methanone
CID 11473309
[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-quinolin-4-ylmethanone
CID 23043684
cadmium(2+);bis(6-methylnaphthalene-1-carboxylate)
CID 22604879
17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene
CID 174302354
[4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
CID 68742075

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone?
The IUPAC name of ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone (CID 169175667) is ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone.
What is the SMILES notation for ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone?
The canonical SMILES for ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone is CC.CN1CCOCC1.Cc1ccc2c(C(=O)c3c(C)n4c5c(cccc35)OCC4)cccc2c1.
What is the InChIKey of ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone?
The InChIKey is RFSIXVXTPUDISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2.C5H11NO.C2H6/c1-14-9-10-17-16(13-14)5-3-6-18(17)23(25)21-15(2)24-11-12-26-20-8-4-7-19(21)22(20)24;1-6-2-4-7-5-3-6;1-2/h3-10,13H,11-12H2,1-2H3;2-5H2,1H3;1-2H3.
What are the key properties of ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone?
ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone has a molecular weight of 472.63 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone is sourced from PubChem (CID 169175667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).