(1R,6S,7S)-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

C31H33NO — CID 23229136

IUPAC(1R,6S,7S)-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
SMILESCCOC1=C[C@]2(N(C)C)C(/C=C/C#Cc3ccccc3)=C(c3ccccc3)[C@]13CCCC[C@@H]32
InChIInChI=1S/C31H33NO/c1-4-33-28-23-31(32(2)3)26(20-12-11-17-24-15-7-5-8-16-24)29(25-18-9-6-10-19-25)30(28)22-14-13-21-27(30)31/h5-10,12,15-16,18-20,23,27H,4,13-14,21-22H2,1-3H3/b20-12+/t27-,30-,31-/m0/s1
InChIKeyJXEVCUXCUVLLJV-QYPJOUMNSA-N
MW435.61 g/mol
LogP6.47
Rot. Bonds5

About (1R,6S,7S)-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

(1R,6S,7S)-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 (PubChem CID 23229136) has the molecular formula C31H33NO and a molecular weight of 435.61 g/mol. Its IUPAC name is (1R,6S,7S)-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.

Molecular Properties

Compound Name(1R,6S,7S)-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
PubChem CID23229136
Molecular FormulaC31H33NO
Molecular Weight435.61 g/mol
Exact Mass435.26
IUPAC Name(1R,6S,7S)-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
SMILESCCOC1=C[C@]2(N(C)C)C(/C=C/C#Cc3ccccc3)=C(c3ccccc3)[C@]13CCCC[C@@H]32
InChIInChI=1S/C31H33NO/c1-4-33-28-23-31(32(2)3)26(20-12-11-17-24-15-7-5-8-16-24)29(25-18-9-6-10-19-25)30(28)22-14-13-21-27(30)31/h5-10,12,15-16,18-20,23,27H,4,13-14,21-22H2,1-3H3/b20-12+/t27-,30-,31-/m0/s1
InChIKeyJXEVCUXCUVLLJV-QYPJOUMNSA-N
XLogP6.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,6S,7S)-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 with MolForge

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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
(1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11158857

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-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?
The IUPAC name of (1R,6S,7S)-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 23229136) is (1R,6S,7S)-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.
What is the SMILES notation for (1R,6S,7S)-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?
The canonical SMILES for (1R,6S,7S)-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 is CCOC1=C[C@]2(N(C)C)C(/C=C/C#Cc3ccccc3)=C(c3ccccc3)[C@]13CCCC[C@@H]32.
What is the InChIKey of (1R,6S,7S)-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?
The InChIKey is JXEVCUXCUVLLJV-QYPJOUMNSA-N. The full InChI is InChI=1S/C31H33NO/c1-4-33-28-23-31(32(2)3)26(20-12-11-17-24-15-7-5-8-16-24)29(25-18-9-6-10-19-25)30(28)22-14-13-21-27(30)31/h5-10,12,15-16,18-20,23,27H,4,13-14,21-22H2,1-3H3/b20-12+/t27-,30-,31-/m0/s1.
What are the key properties of (1R,6S,7S)-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?
(1R,6S,7S)-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 has a molecular weight of 435.61 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-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 is sourced from PubChem (CID 23229136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).