(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C15H21NO2 — CID 11905420

IUPAC(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C15H21NO2/c1-9(2)15-7-5-14(3,6-8-15)10-11(15)13(18)16(4)12(10)17/h5,7,9-11H,6,8H2,1-4H3/t10-,11-,14+,15-/m1/s1
InChIKeyWMCIENSNBKBGKV-HKCMKHECSA-N
MW247.34 g/mol
LogP2.23
Rot. Bonds1

About (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 11905420) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID11905420
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C15H21NO2/c1-9(2)15-7-5-14(3,6-8-15)10-11(15)13(18)16(4)12(10)17/h5,7,9-11H,6,8H2,1-4H3/t10-,11-,14+,15-/m1/s1
InChIKeyWMCIENSNBKBGKV-HKCMKHECSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124911215
(1R,2S,6S,7S)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98125465
(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905872
1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4111172
(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 7456365
1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 15180746
(1R,2S,6R,7S)-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 101328296
(1S)-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209878
(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99747445
1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 23594284
(1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44614714
(1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 42646373

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 11905420) is (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is WMCIENSNBKBGKV-HKCMKHECSA-N. The full InChI is InChI=1S/C15H21NO2/c1-9(2)15-7-5-14(3,6-8-15)10-11(15)13(18)16(4)12(10)17/h5,7,9-11H,6,8H2,1-4H3/t10-,11-,14+,15-/m1/s1.
What are the key properties of (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 247.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 11905420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).