[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone

C26H33N3O2 — CID 143805230

IUPAC[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone
SMILESCC1(C)C2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C26H33N3O2/c1-25(2)23-17-20-21(5-4-6-22(20)30)26(25,3)11-14-29(23)24(31)18-7-9-19(10-8-18)28-15-12-27-13-16-28/h4-10,23,27,30H,11-17H2,1-3H3/t23?,26-/m0/s1
InChIKeyJRFGMCBBGKSGDG-NASUQTAISA-N
MW419.57 g/mol
LogP3.56
Rot. Bonds2

About [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone

[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone (PubChem CID 143805230) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone
PubChem CID143805230
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone
SMILESCC1(C)C2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C26H33N3O2/c1-25(2)23-17-20-21(5-4-6-22(20)30)26(25,3)11-14-29(23)24(31)18-7-9-19(10-8-18)28-15-12-27-13-16-28/h4-10,23,27,30H,11-17H2,1-3H3/t23?,26-/m0/s1
InChIKeyJRFGMCBBGKSGDG-NASUQTAISA-N
XLogP3.56
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone?
The IUPAC name of [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone (CID 143805230) is [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone.
What is the SMILES notation for [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone?
The canonical SMILES for [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone is CC1(C)C2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone?
The InChIKey is JRFGMCBBGKSGDG-NASUQTAISA-N. The full InChI is InChI=1S/C26H33N3O2/c1-25(2)23-17-20-21(5-4-6-22(20)30)26(25,3)11-14-29(23)24(31)18-7-9-19(10-8-18)28-15-12-27-13-16-28/h4-10,23,27,30H,11-17H2,1-3H3/t23?,26-/m0/s1.
What are the key properties of [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone?
[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone has a molecular weight of 419.57 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 143805230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).