[(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol

C21H30N2O — CID 22216210

IUPAC[(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
SMILESCC[C@@H]1CN2CC[C@]34c5ccccc5N(CC)[C@H]3[C@@H](CO)[C@H]1C[C@H]24
InChIInChI=1S/C21H30N2O/c1-3-14-12-22-10-9-21-17-7-5-6-8-18(17)23(4-2)20(21)16(13-24)15(14)11-19(21)22/h5-8,14-16,19-20,24H,3-4,9-13H2,1-2H3/t14-,15+,16+,19+,20+,21-/m1/s1
InChIKeyGDPGLZMVNLCSBR-UKULTFGTSA-N
MW326.48 g/mol
LogP2.88
Rot. Bonds3

About [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol

[(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol (PubChem CID 22216210) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol.

Molecular Properties

Compound Name[(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
PubChem CID22216210
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name[(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
SMILESCC[C@@H]1CN2CC[C@]34c5ccccc5N(CC)[C@H]3[C@@H](CO)[C@H]1C[C@H]24
InChIInChI=1S/C21H30N2O/c1-3-14-12-22-10-9-21-17-7-5-6-8-18(17)23(4-2)20(21)16(13-24)15(14)11-19(21)22/h5-8,14-16,19-20,24H,3-4,9-13H2,1-2H3/t14-,15+,16+,19+,20+,21-/m1/s1
InChIKeyGDPGLZMVNLCSBR-UKULTFGTSA-N
XLogP2.88
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol?
The IUPAC name of [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol (CID 22216210) is [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol.
What is the SMILES notation for [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol?
The canonical SMILES for [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol is CC[C@@H]1CN2CC[C@]34c5ccccc5N(CC)[C@H]3[C@@H](CO)[C@H]1C[C@H]24.
What is the InChIKey of [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol?
The InChIKey is GDPGLZMVNLCSBR-UKULTFGTSA-N. The full InChI is InChI=1S/C21H30N2O/c1-3-14-12-22-10-9-21-17-7-5-6-8-18(17)23(4-2)20(21)16(13-24)15(14)11-19(21)22/h5-8,14-16,19-20,24H,3-4,9-13H2,1-2H3/t14-,15+,16+,19+,20+,21-/m1/s1.
What are the key properties of [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol?
[(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol has a molecular weight of 326.48 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol is sourced from PubChem (CID 22216210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).