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

C17H18N2O2 — CID 713647

IUPAC(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(NCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H18N2O2/c1-10-2-6-13(7-3-10)18-9-19-16(20)14-11-4-5-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,18H,8-9H2,1H3/t11-,12+,14+,15-
InChIKeyVWJPNUBIMLXYKY-IKARSPCKSA-N
MW282.34 g/mol
LogP2.17
Rot. Bonds3

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

(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 713647) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID713647
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(NCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H18N2O2/c1-10-2-6-13(7-3-10)18-9-19-16(20)14-11-4-5-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,18H,8-9H2,1H3/t11-,12+,14+,15-
InChIKeyVWJPNUBIMLXYKY-IKARSPCKSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309389
(1R,2R,6S,7R)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575687
(1S,2R,6S,7R)-4-(anilinomethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7083827
4-[(4-methoxyanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2876103
4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3116626
(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11874972
(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7034706
(1R,2S,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7115679
4-[[3-(trifluoromethyl)anilino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66524073
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091
N-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 98173487

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 713647) is (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(NCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VWJPNUBIMLXYKY-IKARSPCKSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-10-2-6-13(7-3-10)18-9-19-16(20)14-11-4-5-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,18H,8-9H2,1H3/t11-,12+,14+,15-.
What are the key properties of (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 282.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 713647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).