(1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

C25H27NO — CID 11428288

IUPAC(1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESC#Cc1cc(C#C)cc(C2=C[C@]34CCCC[C@H]3[C@@]2(N(C)C)C=C4OCC)c1
InChIInChI=1S/C25H27NO/c1-6-18-13-19(7-2)15-20(14-18)21-16-24-12-10-9-11-22(24)25(21,26(4)5)17-23(24)27-8-3/h1-2,13-17,22H,8-12H2,3-5H3/t22-,24-,25-/m1/s1
InChIKeyIUJPBHMHQBTAPT-QLBJFCOMSA-N
MW357.50 g/mol
LogP4.46
Rot. Bonds4

About (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

(1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (PubChem CID 11428288) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.

Molecular Properties

Compound Name(1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
PubChem CID11428288
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name(1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESC#Cc1cc(C#C)cc(C2=C[C@]34CCCC[C@H]3[C@@]2(N(C)C)C=C4OCC)c1
InChIInChI=1S/C25H27NO/c1-6-18-13-19(7-2)15-20(14-18)21-16-24-12-10-9-11-22(24)25(21,26(4)5)17-23(24)27-8-3/h1-2,13-17,22H,8-12H2,3-5H3/t22-,24-,25-/m1/s1
InChIKeyIUJPBHMHQBTAPT-QLBJFCOMSA-N
XLogP4.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The IUPAC name of (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (CID 11428288) is (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.
What is the SMILES notation for (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The canonical SMILES for (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is C#Cc1cc(C#C)cc(C2=C[C@]34CCCC[C@H]3[C@@]2(N(C)C)C=C4OCC)c1.
What is the InChIKey of (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The InChIKey is IUJPBHMHQBTAPT-QLBJFCOMSA-N. The full InChI is InChI=1S/C25H27NO/c1-6-18-13-19(7-2)15-20(14-18)21-16-24-12-10-9-11-22(24)25(21,26(4)5)17-23(24)27-8-3/h1-2,13-17,22H,8-12H2,3-5H3/t22-,24-,25-/m1/s1.
What are the key properties of (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
(1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine has a molecular weight of 357.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-8-(3,5-diethynylphenyl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is sourced from PubChem (CID 11428288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).