(4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile

C16H24N2O2 — CID 135194722

IUPAC(4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile
SMILESCC(=O)N1CC2(C)CC(C#N)C(=O)C(C)(C)[C@@H]2CC1C
InChIInChI=1S/C16H24N2O2/c1-10-6-13-15(3,4)14(20)12(8-17)7-16(13,5)9-18(10)11(2)19/h10,12-13H,6-7,9H2,1-5H3/t10?,12?,13-,16?/m0/s1
InChIKeyDIDACJVRODXJER-ODAIIWTHSA-N
MW276.38 g/mol
LogP2.39
Rot. Bonds

About (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile

(4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile (PubChem CID 135194722) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile
PubChem CID135194722
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile
SMILESCC(=O)N1CC2(C)CC(C#N)C(=O)C(C)(C)[C@@H]2CC1C
InChIInChI=1S/C16H24N2O2/c1-10-6-13-15(3,4)14(20)12(8-17)7-16(13,5)9-18(10)11(2)19/h10,12-13H,6-7,9H2,1-5H3/t10?,12?,13-,16?/m0/s1
InChIKeyDIDACJVRODXJER-ODAIIWTHSA-N
XLogP2.39
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile (CID 135194722) is (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile is CC(=O)N1CC2(C)CC(C#N)C(=O)C(C)(C)[C@@H]2CC1C.
What is the InChIKey of (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile?
The InChIKey is DIDACJVRODXJER-ODAIIWTHSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-10-6-13-15(3,4)14(20)12(8-17)7-16(13,5)9-18(10)11(2)19/h10,12-13H,6-7,9H2,1-5H3/t10?,12?,13-,16?/m0/s1.
What are the key properties of (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile?
(4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile has a molecular weight of 276.38 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-acetyl-3,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135194722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).