(1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H25NO2 — CID 100724781

IUPAC(1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3c(C)cccc3C(C)C)C(=O)[C@H]12
InChIInChI=1S/C22H25NO2/c1-11(2)14-8-6-7-13(5)20(14)23-21(24)18-15-9-10-16(17(15)12(3)4)19(18)22(23)25/h6-11,15-16,18-19H,1-5H3/t15-,16-,18-,19-/m0/s1
InChIKeyDAVJIYRGNCDSPN-CAMMJAKZSA-N
MW335.45 g/mol
LogP4.38
Rot. Bonds2

About (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 100724781) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID100724781
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3c(C)cccc3C(C)C)C(=O)[C@H]12
InChIInChI=1S/C22H25NO2/c1-11(2)14-8-6-7-13(5)20(14)23-21(24)18-15-9-10-16(17(15)12(3)4)19(18)22(23)25/h6-11,15-16,18-19H,1-5H3/t15-,16-,18-,19-/m0/s1
InChIKeyDAVJIYRGNCDSPN-CAMMJAKZSA-N
XLogP4.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 100724781) is (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3c(C)cccc3C(C)C)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DAVJIYRGNCDSPN-CAMMJAKZSA-N. The full InChI is InChI=1S/C22H25NO2/c1-11(2)14-8-6-7-13(5)20(14)23-21(24)18-15-9-10-16(17(15)12(3)4)19(18)22(23)25/h6-11,15-16,18-19H,1-5H3/t15-,16-,18-,19-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 335.45 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 100724781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).