ethane;1-methyl-4-(oxolan-3-yl)isoquinoline

C18H27NO — CID 177329440

IUPACethane;1-methyl-4-(oxolan-3-yl)isoquinoline
SMILESCC.CC.Cc1ncc(C2CCOC2)c2ccccc12
InChIInChI=1S/C14H15NO.2C2H6/c1-10-12-4-2-3-5-13(12)14(8-15-10)11-6-7-16-9-11;2*1-2/h2-5,8,11H,6-7,9H2,1H3;2*1-2H3
InChIKeyXPBCMYKQZSCNOA-UHFFFAOYSA-N
MW273.42 g/mol
LogP5.10
Rot. Bonds1

About ethane;1-methyl-4-(oxolan-3-yl)isoquinoline

ethane;1-methyl-4-(oxolan-3-yl)isoquinoline (PubChem CID 177329440) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is ethane;1-methyl-4-(oxolan-3-yl)isoquinoline.

Molecular Properties

Compound Nameethane;1-methyl-4-(oxolan-3-yl)isoquinoline
PubChem CID177329440
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Nameethane;1-methyl-4-(oxolan-3-yl)isoquinoline
SMILESCC.CC.Cc1ncc(C2CCOC2)c2ccccc12
InChIInChI=1S/C14H15NO.2C2H6/c1-10-12-4-2-3-5-13(12)14(8-15-10)11-6-7-16-9-11;2*1-2/h2-5,8,11H,6-7,9H2,1H3;2*1-2H3
InChIKeyXPBCMYKQZSCNOA-UHFFFAOYSA-N
XLogP5.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(oxolan-3-yl)-1H-indole
CID 146673552
(3R)-3-phenyloxolane
CID 92859476
4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
CID 97437342
1-methyl-4-[2-(oxolan-3-yl)phenyl]pyrazol-5-amine
CID 117360416
5-(3-methyl-1H-indol-2-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 136903584
1-[2-(oxolan-3-yl)phenyl]propan-2-one
CID 83832522
3-[2-(oxolan-3-yl)phenyl]pyrrolidine
CID 83836153
2-(oxolan-3-yl)benzoic acid
CID 83830028
2-methyl-5-[(3R)-oxolan-3-yl]-N-(1-phenyl-1,2,4-triazol-3-yl)pyridin-3-amine
CID 134589760
5-isoquinolin-1-yl-3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97433577
4-(oxolan-3-yl)-1H-benzimidazole
CID 59279276
5-(1,3-dimethylindol-2-yl)-3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97437031

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(oxolan-3-yl)isoquinoline?
The IUPAC name of ethane;1-methyl-4-(oxolan-3-yl)isoquinoline (CID 177329440) is ethane;1-methyl-4-(oxolan-3-yl)isoquinoline.
What is the SMILES notation for ethane;1-methyl-4-(oxolan-3-yl)isoquinoline?
The canonical SMILES for ethane;1-methyl-4-(oxolan-3-yl)isoquinoline is CC.CC.Cc1ncc(C2CCOC2)c2ccccc12.
What is the InChIKey of ethane;1-methyl-4-(oxolan-3-yl)isoquinoline?
The InChIKey is XPBCMYKQZSCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.2C2H6/c1-10-12-4-2-3-5-13(12)14(8-15-10)11-6-7-16-9-11;2*1-2/h2-5,8,11H,6-7,9H2,1H3;2*1-2H3.
What are the key properties of ethane;1-methyl-4-(oxolan-3-yl)isoquinoline?
ethane;1-methyl-4-(oxolan-3-yl)isoquinoline has a molecular weight of 273.42 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(oxolan-3-yl)isoquinoline is sourced from PubChem (CID 177329440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).