(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile

C20H22N2O2 — CID 146248434

IUPAC(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
SMILESCCN1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C20H22N2O2/c1-4-22-11-10-16-19(2,3)17(23)14(13-21)12-20(16,18(22)24)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11H2,1-3H3/t16-,20+/m0/s1
InChIKeyGJDCZTXHBDYTAQ-OXJNMPFZSA-N
MW322.41 g/mol
LogP2.85
Rot. Bonds2

About (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile

(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile (PubChem CID 146248434) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
PubChem CID146248434
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
SMILESCCN1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C20H22N2O2/c1-4-22-11-10-16-19(2,3)17(23)14(13-21)12-20(16,18(22)24)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11H2,1-3H3/t16-,20+/m0/s1
InChIKeyGJDCZTXHBDYTAQ-OXJNMPFZSA-N
XLogP2.85
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile (CID 146248434) is (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile is CCN1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O.
What is the InChIKey of (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The InChIKey is GJDCZTXHBDYTAQ-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-4-22-11-10-16-19(2,3)17(23)14(13-21)12-20(16,18(22)24)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11H2,1-3H3/t16-,20+/m0/s1.
What are the key properties of (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 146248434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).