(1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine

C22H31NO — CID 23231298

IUPAC(1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
SMILESCCOC1=C[C@]2(N(C)C)[C@@H](c3cccc(C)c3)C[C@]13CCCC[C@@H]32
InChIInChI=1S/C22H31NO/c1-5-24-20-15-22(23(3)4)18(17-10-8-9-16(2)13-17)14-21(20)12-7-6-11-19(21)22/h8-10,13,15,18-19H,5-7,11-12,14H2,1-4H3/t18-,19+,21+,22+/m1/s1
InChIKeyBJNNVFNWWZESJB-WAGURGNTSA-N
MW325.50 g/mol
LogP4.89
Rot. Bonds4

About (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine

(1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine (PubChem CID 23231298) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine.

Molecular Properties

Compound Name(1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
PubChem CID23231298
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
SMILESCCOC1=C[C@]2(N(C)C)[C@@H](c3cccc(C)c3)C[C@]13CCCC[C@@H]32
InChIInChI=1S/C22H31NO/c1-5-24-20-15-22(23(3)4)18(17-10-8-9-16(2)13-17)14-21(20)12-7-6-11-19(21)22/h8-10,13,15,18-19H,5-7,11-12,14H2,1-4H3/t18-,19+,21+,22+/m1/s1
InChIKeyBJNNVFNWWZESJB-WAGURGNTSA-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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Related Compounds

(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-[3-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11164804
(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[3-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23230493
3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 91215477
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-phenyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 10892258
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-(4-propylphenyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11089466
(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
CID 11244264
(1R,6R,7R)-8-(9,9-dihexylfluoren-2-yl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11319045
(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine
CID 11335925
(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
(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
(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-phenyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23229115
(1S,6S,7S)-8-(9,9-dihexylfluoren-2-yl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23231887

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine?
The IUPAC name of (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine (CID 23231298) is (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine.
What is the SMILES notation for (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine?
The canonical SMILES for (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine is CCOC1=C[C@]2(N(C)C)[C@@H](c3cccc(C)c3)C[C@]13CCCC[C@@H]32.
What is the InChIKey of (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine?
The InChIKey is BJNNVFNWWZESJB-WAGURGNTSA-N. The full InChI is InChI=1S/C22H31NO/c1-5-24-20-15-22(23(3)4)18(17-10-8-9-16(2)13-17)14-21(20)12-7-6-11-19(21)22/h8-10,13,15,18-19H,5-7,11-12,14H2,1-4H3/t18-,19+,21+,22+/m1/s1.
What are the key properties of (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine?
(1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-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 (1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine is sourced from PubChem (CID 23231298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).