1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane

C27H37NO2 — CID 142304093

IUPAC1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane
SMILESCC.CC1(C)CC2=CCC(C(=O)C(C)(C)N3CCOCC3)=CC=C2c2ccccc21
InChIInChI=1S/C25H31NO2.C2H6/c1-24(2)17-19-10-9-18(11-12-20(19)21-7-5-6-8-22(21)24)23(27)25(3,4)26-13-15-28-16-14-26;1-2/h5-8,10-12H,9,13-17H2,1-4H3;1-2H3
InChIKeyGEUIPOTXRGICJL-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.71
Rot. Bonds3

About 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane

1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane (PubChem CID 142304093) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane.

Molecular Properties

Compound Name1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane
PubChem CID142304093
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane
SMILESCC.CC1(C)CC2=CCC(C(=O)C(C)(C)N3CCOCC3)=CC=C2c2ccccc21
InChIInChI=1S/C25H31NO2.C2H6/c1-24(2)17-19-10-9-18(11-12-20(19)21-7-5-6-8-22(21)24)23(27)25(3,4)26-13-15-28-16-14-26;1-2/h5-8,10-12H,9,13-17H2,1-4H3;1-2H3
InChIKeyGEUIPOTXRGICJL-UHFFFAOYSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane?
The IUPAC name of 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane (CID 142304093) is 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane.
What is the SMILES notation for 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane?
The canonical SMILES for 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane is CC.CC1(C)CC2=CCC(C(=O)C(C)(C)N3CCOCC3)=CC=C2c2ccccc21.
What is the InChIKey of 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane?
The InChIKey is GEUIPOTXRGICJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2.C2H6/c1-24(2)17-19-10-9-18(11-12-20(19)21-7-5-6-8-22(21)24)23(27)25(3,4)26-13-15-28-16-14-26;1-2/h5-8,10-12H,9,13-17H2,1-4H3;1-2H3.
What are the key properties of 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane?
1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane has a molecular weight of 407.60 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-6,8-dihydrocyclohepta[a]naphthalen-9-yl)-2-methyl-2-morpholin-4-ylpropan-1-one;ethane is sourced from PubChem (CID 142304093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).