(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene

C23H28N2O — CID 172549471

IUPAC(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
SMILESCOc1ccccc1CCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3
InChIInChI=1S/C23H28N2O/c1-26-22-10-3-2-6-17(22)11-14-24-15-12-21-20(16-24)19-9-4-7-18-8-5-13-25(21)23(18)19/h2-4,6-7,9-10,20-21H,5,8,11-16H2,1H3/t20-,21-/m0/s1
InChIKeyPHDSPRMTTJXGSL-SFTDATJTSA-N
MW348.49 g/mol
LogP3.86
Rot. Bonds4

About (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene

(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene (PubChem CID 172549471) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene.

Molecular Properties

Compound Name(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
PubChem CID172549471
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
SMILESCOc1ccccc1CCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3
InChIInChI=1S/C23H28N2O/c1-26-22-10-3-2-6-17(22)11-14-24-15-12-21-20(16-24)19-9-4-7-18-8-5-13-25(21)23(18)19/h2-4,6-7,9-10,20-21H,5,8,11-16H2,1H3/t20-,21-/m0/s1
InChIKeyPHDSPRMTTJXGSL-SFTDATJTSA-N
XLogP3.86
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The IUPAC name of (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene (CID 172549471) is (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene.
What is the SMILES notation for (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The canonical SMILES for (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene is COc1ccccc1CCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3.
What is the InChIKey of (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The InChIKey is PHDSPRMTTJXGSL-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28N2O/c1-26-22-10-3-2-6-17(22)11-14-24-15-12-21-20(16-24)19-9-4-7-18-8-5-13-25(21)23(18)19/h2-4,6-7,9-10,20-21H,5,8,11-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene has a molecular weight of 348.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene is sourced from PubChem (CID 172549471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).