(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

C23H27NO — CID 11034984

IUPAC(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCOC1=C[C@@]2(N(C)C)C(C#Cc3ccccc3)=C[C@@]13CCCC[C@H]32
InChIInChI=1S/C23H27NO/c1-4-25-21-17-23(24(2)3)19(14-13-18-10-6-5-7-11-18)16-22(21)15-9-8-12-20(22)23/h5-7,10-11,16-17,20H,4,8-9,12,15H2,1-3H3/t20-,22-,23-/m1/s1
InChIKeyPRJDFRHMPXOLMH-YMPZKCBVSA-N
MW333.47 g/mol
LogP4.39
Rot. Bonds3

About (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (PubChem CID 11034984) has the molecular formula C23H27NO and a molecular weight of 333.47 g/mol. Its IUPAC name is (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.

Molecular Properties

Compound Name(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
PubChem CID11034984
Molecular FormulaC23H27NO
Molecular Weight333.47 g/mol
Exact Mass333.21
IUPAC Name(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCOC1=C[C@@]2(N(C)C)C(C#Cc3ccccc3)=C[C@@]13CCCC[C@H]32
InChIInChI=1S/C23H27NO/c1-4-25-21-17-23(24(2)3)19(14-13-18-10-6-5-7-11-18)16-22(21)15-9-8-12-20(22)23/h5-7,10-11,16-17,20H,4,8-9,12,15H2,1-3H3/t20-,22-,23-/m1/s1
InChIKeyPRJDFRHMPXOLMH-YMPZKCBVSA-N
XLogP4.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.39
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)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The IUPAC name of (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (CID 11034984) is (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.
What is the SMILES notation for (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The canonical SMILES for (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is CCOC1=C[C@@]2(N(C)C)C(C#Cc3ccccc3)=C[C@@]13CCCC[C@H]32.
What is the InChIKey of (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The InChIKey is PRJDFRHMPXOLMH-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H27NO/c1-4-25-21-17-23(24(2)3)19(14-13-18-10-6-5-7-11-18)16-22(21)15-9-8-12-20(22)23/h5-7,10-11,16-17,20H,4,8-9,12,15H2,1-3H3/t20-,22-,23-/m1/s1.
What are the key properties of (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine has a molecular weight of 333.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(2-phenylethynyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is sourced from PubChem (CID 11034984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).