(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine

C22H31NO — CID 11738883

IUPAC(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
SMILESCCOC1=C[C@@]2(N(C)C)[C@@H](c3ccc(C)cc3)C[C@@]13CCCC[C@H]32
InChIInChI=1S/C22H31NO/c1-5-24-20-15-22(23(3)4)18(17-11-9-16(2)10-12-17)14-21(20)13-7-6-8-19(21)22/h9-12,15,18-19H,5-8,13-14H2,1-4H3/t18-,19-,21-,22-/m1/s1
InChIKeyYORSVXWZMXPWJK-UGESXGAOSA-N
MW325.50 g/mol
LogP4.89
Rot. Bonds4

About (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine

(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine (PubChem CID 11738883) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine.

Molecular Properties

Compound Name(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
PubChem CID11738883
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
SMILESCCOC1=C[C@@]2(N(C)C)[C@@H](c3ccc(C)cc3)C[C@@]13CCCC[C@H]32
InChIInChI=1S/C22H31NO/c1-5-24-20-15-22(23(3)4)18(17-11-9-16(2)10-12-17)14-21(20)13-7-6-8-19(21)22/h9-12,15,18-19H,5-8,13-14H2,1-4H3/t18-,19-,21-,22-/m1/s1
InChIKeyYORSVXWZMXPWJK-UGESXGAOSA-N
XLogP4.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine?
The IUPAC name of (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine (CID 11738883) is (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine.
What is the SMILES notation for (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine?
The canonical SMILES for (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine is CCOC1=C[C@@]2(N(C)C)[C@@H](c3ccc(C)cc3)C[C@@]13CCCC[C@H]32.
What is the InChIKey of (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine?
The InChIKey is YORSVXWZMXPWJK-UGESXGAOSA-N. The full InChI is InChI=1S/C22H31NO/c1-5-24-20-15-22(23(3)4)18(17-11-9-16(2)10-12-17)14-21(20)13-7-6-8-19(21)22/h9-12,15,18-19H,5-8,13-14H2,1-4H3/t18-,19-,21-,22-/m1/s1.
What are the key properties of (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine?
(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine has a molecular weight of 325.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine is sourced from PubChem (CID 11738883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).