(1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

C23H27NO — CID 11313612

IUPAC(1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESC#Cc1ccc(C2=C[C@]34CCCC[C@H]3[C@@]2(N(C)C)C=C4OCC)cc1
InChIInChI=1S/C23H27NO/c1-5-17-10-12-18(13-11-17)19-15-22-14-8-7-9-20(22)23(19,24(3)4)16-21(22)25-6-2/h1,10-13,15-16,20H,6-9,14H2,2-4H3/t20-,22-,23-/m1/s1
InChIKeyJTAHYTNLMLLRNW-YMPZKCBVSA-N
MW333.48 g/mol
LogP4.48
Rot. Bonds4

About (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

(1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (PubChem CID 11313612) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.

Molecular Properties

Compound Name(1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
PubChem CID11313612
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESC#Cc1ccc(C2=C[C@]34CCCC[C@H]3[C@@]2(N(C)C)C=C4OCC)cc1
InChIInChI=1S/C23H27NO/c1-5-17-10-12-18(13-11-17)19-15-22-14-8-7-9-20(22)23(19,24(3)4)16-21(22)25-6-2/h1,10-13,15-16,20H,6-9,14H2,2-4H3/t20-,22-,23-/m1/s1
InChIKeyJTAHYTNLMLLRNW-YMPZKCBVSA-N
XLogP4.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11164803
(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
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-[2-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11360917
(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23230492
(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
(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[2-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23232086
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 10862871
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-phenyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 10892258
(1S,6R,7R)-10-ethoxy-N,N-dimethyl-9-phenyl-8-[(E)-4-phenylbut-1-en-3-ynyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 10895388
(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
(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)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11238678

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The IUPAC name of (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (CID 11313612) is (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.
What is the SMILES notation for (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The canonical SMILES for (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is C#Cc1ccc(C2=C[C@]34CCCC[C@H]3[C@@]2(N(C)C)C=C4OCC)cc1.
What is the InChIKey of (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The InChIKey is JTAHYTNLMLLRNW-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H27NO/c1-5-17-10-12-18(13-11-17)19-15-22-14-8-7-9-20(22)23(19,24(3)4)16-21(22)25-6-2/h1,10-13,15-16,20H,6-9,14H2,2-4H3/t20-,22-,23-/m1/s1.
What are the key properties of (1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
(1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine has a molecular weight of 333.48 g/mol, XLogP of 4.48, 4 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-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is sourced from PubChem (CID 11313612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).