3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one

C14H19NO — CID 3424071

IUPAC3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2
InChIInChI=1S/C14H19NO/c1-9(2)10-5-6-11-8-14(3,4)15-13(16)12(11)7-10/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyAADBEZALNPVNKC-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.87
Rot. Bonds1

About 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one

3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one (PubChem CID 3424071) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one
PubChem CID3424071
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2
InChIInChI=1S/C14H19NO/c1-9(2)10-5-6-11-8-14(3,4)15-13(16)12(11)7-10/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyAADBEZALNPVNKC-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,3(2H,4H)-isoquinolinedione
CID 349435
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
VU0240382
CID 51346799
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
1,2,3,4,5,6-Hexahydrophenanthridin-6-one
CID 360876
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 15507355
1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one
CID 345678
3,3-Diethyl-3,4-dihydro-1(2H)-isoquinolinone
CID 757903
3-Ethyl-3-methyl-2,4-dihydroisoquinolin-1-one
CID 4341987

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one?
The IUPAC name of 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one (CID 3424071) is 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one is CC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2.
What is the InChIKey of 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one?
The InChIKey is AADBEZALNPVNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-9(2)10-5-6-11-8-14(3,4)15-13(16)12(11)7-10/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one?
3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3424071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).