1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane

C22H35NO — CID 171086787

IUPAC1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane
SMILESC=C(C(=O)N1CCc2c(C)cccc2C1C)C(C)C(C)(C)C.CC
InChIInChI=1S/C20H29NO.C2H6/c1-13-9-8-10-18-16(4)21(12-11-17(13)18)19(22)14(2)15(3)20(5,6)7;1-2/h8-10,15-16H,2,11-12H2,1,3-7H3;1-2H3
InChIKeyIINLZURJIVARTP-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.71
Rot. Bonds2

About 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane

1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane (PubChem CID 171086787) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane.

Molecular Properties

Compound Name1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane
PubChem CID171086787
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane
SMILESC=C(C(=O)N1CCc2c(C)cccc2C1C)C(C)C(C)(C)C.CC
InChIInChI=1S/C20H29NO.C2H6/c1-13-9-8-10-18-16(4)21(12-11-17(13)18)19(22)14(2)15(3)20(5,6)7;1-2/h8-10,15-16H,2,11-12H2,1,3-7H3;1-2H3
InChIKeyIINLZURJIVARTP-UHFFFAOYSA-N
XLogP5.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane?
The IUPAC name of 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane (CID 171086787) is 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane.
What is the SMILES notation for 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane?
The canonical SMILES for 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane is C=C(C(=O)N1CCc2c(C)cccc2C1C)C(C)C(C)(C)C.CC.
What is the InChIKey of 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane?
The InChIKey is IINLZURJIVARTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO.C2H6/c1-13-9-8-10-18-16(4)21(12-11-17(13)18)19(22)14(2)15(3)20(5,6)7;1-2/h8-10,15-16H,2,11-12H2,1,3-7H3;1-2H3.
What are the key properties of 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane?
1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane has a molecular weight of 329.53 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane is sourced from PubChem (CID 171086787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).