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

C20H24N2O2 — CID 18313506

IUPAC(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C(C)[C@H]3C2)cc1
InChIInChI=1S/C20H24N2O2/c1-4-21(5-2)14-6-8-15(9-7-14)22-19(23)17-13-10-12(3)16(11-13)18(17)20(22)24/h6-10,13,16-18H,4-5,11H2,1-3H3/t13-,16+,17+,18-/m0/s1
InChIKeyGDDRCIRBTVTZES-LIRZEXBASA-N
MW324.42 g/mol
LogP3.23
Rot. Bonds4

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

(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 18313506) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID18313506
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C(C)[C@H]3C2)cc1
InChIInChI=1S/C20H24N2O2/c1-4-21(5-2)14-6-8-15(9-7-14)22-19(23)17-13-10-12(3)16(11-13)18(17)20(22)24/h6-10,13,16-18H,4-5,11H2,1-3H3/t13-,16+,17+,18-/m0/s1
InChIKeyGDDRCIRBTVTZES-LIRZEXBASA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124766482
(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7218250
(1R,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98150233
(1S,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26984197
(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98213448
1-[4-(diethylamino)phenyl]piperazine-2,6-dione
CID 82121695
3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98692643
(4-tert-butylphenyl)methyl 4-[(1S,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 27234798
(1S,2S,6R,7S)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1313242
(1S,2S,6R,7R)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7371543
(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98213581
(2-chlorophenyl)methyl 4-[(1R,2S,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 100808537

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 18313506) is (1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-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-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCN(CC)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C(C)[C@H]3C2)cc1.
What is the InChIKey of (1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GDDRCIRBTVTZES-LIRZEXBASA-N. The full InChI is InChI=1S/C20H24N2O2/c1-4-21(5-2)14-6-8-15(9-7-14)22-19(23)17-13-10-12(3)16(11-13)18(17)20(22)24/h6-10,13,16-18H,4-5,11H2,1-3H3/t13-,16+,17+,18-/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 324.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 18313506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).