(4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione

C19H23NO2 — CID 146248429

IUPAC(4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione
SMILESCCN1CC[C@H]2C(C)(C)C(=O)C=CC2(c2ccccc2)C1=O
InChIInChI=1S/C19H23NO2/c1-4-20-13-11-15-18(2,3)16(21)10-12-19(15,17(20)22)14-8-6-5-7-9-14/h5-10,12,15H,4,11,13H2,1-3H3/t15-,19?/m0/s1
InChIKeyYXAQWXDSRNTLHJ-FUKCDUGKSA-N
MW297.40 g/mol
LogP2.96
Rot. Bonds2

About (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione

(4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione (PubChem CID 146248429) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione
PubChem CID146248429
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione
SMILESCCN1CC[C@H]2C(C)(C)C(=O)C=CC2(c2ccccc2)C1=O
InChIInChI=1S/C19H23NO2/c1-4-20-13-11-15-18(2,3)16(21)10-12-19(15,17(20)22)14-8-6-5-7-9-14/h5-10,12,15H,4,11,13H2,1-3H3/t15-,19?/m0/s1
InChIKeyYXAQWXDSRNTLHJ-FUKCDUGKSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione?
The IUPAC name of (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione (CID 146248429) is (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione?
The canonical SMILES for (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione is CCN1CC[C@H]2C(C)(C)C(=O)C=CC2(c2ccccc2)C1=O.
What is the InChIKey of (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione?
The InChIKey is YXAQWXDSRNTLHJ-FUKCDUGKSA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-20-13-11-15-18(2,3)16(21)10-12-19(15,17(20)22)14-8-6-5-7-9-14/h5-10,12,15H,4,11,13H2,1-3H3/t15-,19?/m0/s1.
What are the key properties of (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione?
(4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione has a molecular weight of 297.40 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-2-ethyl-5,5-dimethyl-8a-phenyl-4,4a-dihydro-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 146248429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).