(4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione

C13H21NO2 — CID 142397854

IUPAC(4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione
SMILESCN1CC[C@H]2C(C)(C)C(=O)CCC2(C)C1=O
InChIInChI=1S/C13H21NO2/c1-12(2)9-6-8-14(4)11(16)13(9,3)7-5-10(12)15/h9H,5-8H2,1-4H3/t9-,13?/m0/s1
InChIKeyCRTKZNGBYMEEHV-LLTODGECSA-N
MW223.32 g/mol
LogP1.86
Rot. Bonds

About (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione

(4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione (PubChem CID 142397854) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione
PubChem CID142397854
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione
SMILESCN1CC[C@H]2C(C)(C)C(=O)CCC2(C)C1=O
InChIInChI=1S/C13H21NO2/c1-12(2)9-6-8-14(4)11(16)13(9,3)7-5-10(12)15/h9H,5-8H2,1-4H3/t9-,13?/m0/s1
InChIKeyCRTKZNGBYMEEHV-LLTODGECSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione?
The IUPAC name of (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione (CID 142397854) is (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione?
The canonical SMILES for (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione is CN1CC[C@H]2C(C)(C)C(=O)CCC2(C)C1=O.
What is the InChIKey of (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione?
The InChIKey is CRTKZNGBYMEEHV-LLTODGECSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2)9-6-8-14(4)11(16)13(9,3)7-5-10(12)15/h9H,5-8H2,1-4H3/t9-,13?/m0/s1.
What are the key properties of (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione?
(4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione has a molecular weight of 223.32 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 142397854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).