(1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide

C15H19NO2 — CID 135068523

IUPAC(1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide
SMILESCCN(CC)C(=O)C1=C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H19NO2/c1-3-16(4-2)15(18)12-8-11-9-5-6-10(7-9)13(11)14(12)17/h5-6,8-11,13H,3-4,7H2,1-2H3/t9-,10+,11-,13+/m1/s1
InChIKeyJXUPGWLMAWNILK-XZUYRWCXSA-N
MW245.32 g/mol
LogP1.80
Rot. Bonds3

About (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide

(1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide (PubChem CID 135068523) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide.

Molecular Properties

Compound Name(1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide
PubChem CID135068523
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide
SMILESCCN(CC)C(=O)C1=C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H19NO2/c1-3-16(4-2)15(18)12-8-11-9-5-6-10(7-9)13(11)14(12)17/h5-6,8-11,13H,3-4,7H2,1-2H3/t9-,10+,11-,13+/m1/s1
InChIKeyJXUPGWLMAWNILK-XZUYRWCXSA-N
XLogP1.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide?
The IUPAC name of (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide (CID 135068523) is (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide.
What is the SMILES notation for (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide?
The canonical SMILES for (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide is CCN(CC)C(=O)C1=C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide?
The InChIKey is JXUPGWLMAWNILK-XZUYRWCXSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-16(4-2)15(18)12-8-11-9-5-6-10(7-9)13(11)14(12)17/h5-6,8-11,13H,3-4,7H2,1-2H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide?
(1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide has a molecular weight of 245.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide is sourced from PubChem (CID 135068523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).