(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

C30H37NO — CID 23228820

IUPAC(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCCc1ccc(-c2ccc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)cc2)cc1
InChIInChI=1S/C30H37NO/c1-5-9-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-20-29-19-8-7-10-27(29)30(26,31(3)4)21-28(29)32-6-2/h11-18,20-21,27H,5-10,19H2,1-4H3/t27-,29-,30-/m0/s1
InChIKeyZHVBWMNOEIXJPV-BKHJTQGXSA-N
MW427.63 g/mol
LogP7.11
Rot. Bonds7

About (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (PubChem CID 23228820) has the molecular formula C30H37NO and a molecular weight of 427.63 g/mol. Its IUPAC name is (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.

Molecular Properties

Compound Name(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
PubChem CID23228820
Molecular FormulaC30H37NO
Molecular Weight427.63 g/mol
Exact Mass427.29
IUPAC Name(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCCc1ccc(-c2ccc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)cc2)cc1
InChIInChI=1S/C30H37NO/c1-5-9-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-20-29-19-8-7-10-27(29)30(26,31(3)4)21-28(29)32-6-2/h11-18,20-21,27H,5-10,19H2,1-4H3/t27-,29-,30-/m0/s1
InChIKeyZHVBWMNOEIXJPV-BKHJTQGXSA-N
XLogP7.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The IUPAC name of (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (CID 23228820) is (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.
What is the SMILES notation for (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The canonical SMILES for (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is CCCc1ccc(-c2ccc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)cc2)cc1.
What is the InChIKey of (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The InChIKey is ZHVBWMNOEIXJPV-BKHJTQGXSA-N. The full InChI is InChI=1S/C30H37NO/c1-5-9-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-20-29-19-8-7-10-27(29)30(26,31(3)4)21-28(29)32-6-2/h11-18,20-21,27H,5-10,19H2,1-4H3/t27-,29-,30-/m0/s1.
What are the key properties of (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine has a molecular weight of 427.63 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is sourced from PubChem (CID 23228820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).