(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one

C20H22N2O2 — CID 153279208

IUPAC(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)c3ccccc3)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C20H22N2O2/c1-19(2)16-10-11-22(18(24)14-8-6-5-7-9-14)13-20(16,3)12-15(21-4)17(19)23/h5-9,12,16H,10-11,13H2,1-3H3/t16-,20+/m1/s1
InChIKeyPFPZCCCNFZOBQX-UZLBHIALSA-N
MW322.41 g/mol
LogP3.57
Rot. Bonds1

About (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one

(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one (PubChem CID 153279208) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one.

Molecular Properties

Compound Name(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
PubChem CID153279208
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)c3ccccc3)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C20H22N2O2/c1-19(2)16-10-11-22(18(24)14-8-6-5-7-9-14)13-20(16,3)12-15(21-4)17(19)23/h5-9,12,16H,10-11,13H2,1-3H3/t16-,20+/m1/s1
InChIKeyPFPZCCCNFZOBQX-UZLBHIALSA-N
XLogP3.57
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one with MolForge

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Related Compounds

(4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride
CID 158133474
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
CID 155617821
(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858787
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
(8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 135187767
(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)-phenylmethanone
CID 117045638
1-(1-benzoyl-3-methylpiperidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355365
[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone
CID 120819831
(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 146237007
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The IUPAC name of (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one (CID 153279208) is (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one.
What is the SMILES notation for (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The canonical SMILES for (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one is [C-]#[N+]C1=C[C@@]2(C)CN(C(=O)c3ccccc3)CC[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The InChIKey is PFPZCCCNFZOBQX-UZLBHIALSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-19(2)16-10-11-22(18(24)14-8-6-5-7-9-14)13-20(16,3)12-15(21-4)17(19)23/h5-9,12,16H,10-11,13H2,1-3H3/t16-,20+/m1/s1.
What are the key properties of (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one?
(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one has a molecular weight of 322.41 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one is sourced from PubChem (CID 153279208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).