(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C16H22N2O3 — CID 135187675

IUPAC(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCOCC(=O)N1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)C1
InChIInChI=1S/C16H22N2O3/c1-15(2)12-5-6-18(13(19)9-21-4)10-16(12,3)7-11(8-17)14(15)20/h7,12H,5-6,9-10H2,1-4H3/t12-,16+/m0/s1
InChIKeyJRCDMNWVOKOSRV-BLLLJJGKSA-N
MW290.36 g/mol
LogP1.55
Rot. Bonds2

About (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 135187675) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID135187675
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCOCC(=O)N1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)C1
InChIInChI=1S/C16H22N2O3/c1-15(2)12-5-6-18(13(19)9-21-4)10-16(12,3)7-11(8-17)14(15)20/h7,12H,5-6,9-10H2,1-4H3/t12-,16+/m0/s1
InChIKeyJRCDMNWVOKOSRV-BLLLJJGKSA-N
XLogP1.55
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 135187675) is (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is COCC(=O)N1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)C1.
What is the InChIKey of (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is JRCDMNWVOKOSRV-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2)12-5-6-18(13(19)9-21-4)10-16(12,3)7-11(8-17)14(15)20/h7,12H,5-6,9-10H2,1-4H3/t12-,16+/m0/s1.
What are the key properties of (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135187675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).