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

C17H22N2O2 — CID 153279278

IUPAC(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C3CC3)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C17H22N2O2/c1-16(2)13-7-8-19(15(21)11-5-6-11)10-17(13,3)9-12(18-4)14(16)20/h9,11,13H,5-8,10H2,1-3H3/t13-,17+/m1/s1
InChIKeyZHMFTPSULWNKJO-DYVFJYSZSA-N
MW286.38 g/mol
LogP2.66
Rot. Bonds1

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

(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one (PubChem CID 153279278) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one.

Molecular Properties

Compound Name(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
PubChem CID153279278
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C3CC3)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C17H22N2O2/c1-16(2)13-7-8-19(15(21)11-5-6-11)10-17(13,3)9-12(18-4)14(16)20/h9,11,13H,5-8,10H2,1-3H3/t13-,17+/m1/s1
InChIKeyZHMFTPSULWNKJO-DYVFJYSZSA-N
XLogP2.66
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279208
(4aR,8aS)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aR,8aS)-2-(cyclohexanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2-(cyclohexanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 163873610
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
CID 88858919
(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one
CID 153302234
(4-amino-3,3-dimethylpiperidin-1-yl)-cyclobutylmethanone;hydrochloride
CID 120818837
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane
CID 160764250
(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858787
cyclopropyl-(3,3-dimethyl-4-piperazin-1-ylpiperidin-1-yl)methanone
CID 115269801
(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone
CID 120819844
1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-(4-phenylcyclohexyl)methanone
CID 71921754

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The IUPAC name of (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one (CID 153279278) is (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one.
What is the SMILES notation for (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The canonical SMILES for (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one is [C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C3CC3)CC[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The InChIKey is ZHMFTPSULWNKJO-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-16(2)13-7-8-19(15(21)11-5-6-11)10-17(13,3)9-12(18-4)14(16)20/h9,11,13H,5-8,10H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one?
(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one has a molecular weight of 286.38 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one is sourced from PubChem (CID 153279278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).