(1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C20H23NO2 — CID 68543268

IUPAC(1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCCCc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@@H]5C[C@@H]54)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H23NO2/c1-2-3-11-4-6-12(7-5-11)21-19(22)17-13-8-9-14(16-10-15(13)16)18(17)20(21)23/h4-7,13-18H,2-3,8-10H2,1H3/t13-,14+,15-,16+,17-,18+
InChIKeyUHIADOQBUUDXBE-COYYTBTLSA-N
MW309.41 g/mol
LogP3.42
Rot. Bonds3

About (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68543268) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68543268
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCCCc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@@H]5C[C@@H]54)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H23NO2/c1-2-3-11-4-6-12(7-5-11)21-19(22)17-13-8-9-14(16-10-15(13)16)18(17)20(21)23/h4-7,13-18H,2-3,8-10H2,1H3/t13-,14+,15-,16+,17-,18+
InChIKeyUHIADOQBUUDXBE-COYYTBTLSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68543268) is (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is CCCc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@@H]5C[C@@H]54)[C@@H]3C2=O)cc1.
What is the InChIKey of (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is UHIADOQBUUDXBE-COYYTBTLSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-3-11-4-6-12(7-5-11)21-19(22)17-13-8-9-14(16-10-15(13)16)18(17)20(21)23/h4-7,13-18H,2-3,8-10H2,1H3/t13-,14+,15-,16+,17-,18+.
What are the key properties of (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 309.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68543268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).