N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide

C17H24N2O2 — CID 138660433

IUPACN-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1
InChIInChI=1S/C17H24N2O2/c1-11(20)19(5)13-6-7-14-16(2,3)15(21)12(10-18)8-17(14,4)9-13/h8,13-14H,6-7,9H2,1-5H3/t13-,14-,17+/m1/s1
InChIKeySTZDBVVEXDJMTH-CPUCHLNUSA-N
MW288.39 g/mol
LogP2.70
Rot. Bonds1

About N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide

N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide (PubChem CID 138660433) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide
PubChem CID138660433
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1
InChIInChI=1S/C17H24N2O2/c1-11(20)19(5)13-6-7-14-16(2,3)15(21)12(10-18)8-17(14,4)9-13/h8,13-14H,6-7,9H2,1-5H3/t13-,14-,17+/m1/s1
InChIKeySTZDBVVEXDJMTH-CPUCHLNUSA-N
XLogP2.70
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
N-[(2R,4aS,8aR)-7-cyano-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydronaphthalen-2-yl]-N-methylacetamide
CID 155139476
(4aR,8aS)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138635084
(8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 135187767
(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 146237103
(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 155139382
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187675
(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138660422
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 146237042

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide?
The IUPAC name of N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide (CID 138660433) is N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide?
The canonical SMILES for N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide is CC(=O)N(C)[C@@H]1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1.
What is the InChIKey of N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide?
The InChIKey is STZDBVVEXDJMTH-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(20)19(5)13-6-7-14-16(2,3)15(21)12(10-18)8-17(14,4)9-13/h8,13-14H,6-7,9H2,1-5H3/t13-,14-,17+/m1/s1.
What are the key properties of N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide?
N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide has a molecular weight of 288.39 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide is sourced from PubChem (CID 138660433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).