(4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one

C14H19NO — CID 59191690

IUPAC(4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC[C@@H]1CNC(=O)c2cc(C(C)C)ccc21
InChIInChI=1S/C14H19NO/c1-4-10-8-15-14(16)13-7-11(9(2)3)5-6-12(10)13/h5-7,9-10H,4,8H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyNRAGPNNRPOINCH-SNVBAGLBSA-N
MW217.31 g/mol
LogP3.05
Rot. Bonds2

About (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one

(4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 59191690) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID59191690
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC[C@@H]1CNC(=O)c2cc(C(C)C)ccc21
InChIInChI=1S/C14H19NO/c1-4-10-8-15-14(16)13-7-11(9(2)3)5-6-12(10)13/h5-7,9-10H,4,8H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyNRAGPNNRPOINCH-SNVBAGLBSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one (CID 59191690) is (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one is CC[C@@H]1CNC(=O)c2cc(C(C)C)ccc21.
What is the InChIKey of (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NRAGPNNRPOINCH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-10-8-15-14(16)13-7-11(9(2)3)5-6-12(10)13/h5-7,9-10H,4,8H2,1-3H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
(4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 217.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 59191690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).