6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one

C14H21NO — CID 71227989

IUPAC6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one
SMILESCC(C)c1cc2c(c(=O)[nH]1)CCC(C)(C)C2
InChIInChI=1S/C14H21NO/c1-9(2)12-7-10-8-14(3,4)6-5-11(10)13(16)15-12/h7,9H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyPISUTMKVWMDQCP-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.01
Rot. Bonds1

About 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one

6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one (PubChem CID 71227989) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one
PubChem CID71227989
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one
SMILESCC(C)c1cc2c(c(=O)[nH]1)CCC(C)(C)C2
InChIInChI=1S/C14H21NO/c1-9(2)12-7-10-8-14(3,4)6-5-11(10)13(16)15-12/h7,9H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyPISUTMKVWMDQCP-UHFFFAOYSA-N
XLogP3.01
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one (CID 71227989) is 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one is CC(C)c1cc2c(c(=O)[nH]1)CCC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is PISUTMKVWMDQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-9(2)12-7-10-8-14(3,4)6-5-11(10)13(16)15-12/h7,9H,5-6,8H2,1-4H3,(H,15,16).
What are the key properties of 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one?
6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propan-2-yl-2,5,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 71227989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).