(1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol

C20H26N2O2 — CID 21126569

IUPAC(1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol
SMILESCC[C@]1(O)CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1C3C5O
InChIInChI=1S/C20H26N2O2/c1-3-19(24)10-22-14-8-12(19)16-15(22)9-20(18(16)23)11-6-4-5-7-13(11)21(2)17(14)20/h4-7,12,14-18,23-24H,3,8-10H2,1-2H3/t12-,14+,15+,16?,17+,18?,19+,20-/m1/s1
InChIKeyILSSIMDQGAVZCS-MPMKMANPSA-N
MW326.44 g/mol
LogP1.35
Rot. Bonds1

About (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol

(1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol (PubChem CID 21126569) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol.

Molecular Properties

Compound Name(1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol
PubChem CID21126569
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol
SMILESCC[C@]1(O)CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1C3C5O
InChIInChI=1S/C20H26N2O2/c1-3-19(24)10-22-14-8-12(19)16-15(22)9-20(18(16)23)11-6-4-5-7-13(11)21(2)17(14)20/h4-7,12,14-18,23-24H,3,8-10H2,1-2H3/t12-,14+,15+,16?,17+,18?,19+,20-/m1/s1
InChIKeyILSSIMDQGAVZCS-MPMKMANPSA-N
XLogP1.35
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol with MolForge

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Related Compounds

(1S,9R,10S,12S,13R,14R,16S,17R,18S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124834303
(1S,9R,10R,12S,13R,14S,16R,17R,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 162972144
(1R,9R,12S,13S,14R,16R,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 154808364
(1R,9R,13S,14S,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 23900105
(1R,9R,12S,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 131664791
(9R,10S,13S,14R,16S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol iodide
CID 24883890
14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol
CID 3041978
(2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile
CID 100942165
(1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124524850
(2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal
CID 102239130
(1R,9S,10R,12R,13S,14R,16S,17R,18S)-13,15-diethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 98385450
(1R,9R,10R,12R,13S,14R,16S,17R,18S)-13,15-diethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124524828

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol?
The IUPAC name of (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol (CID 21126569) is (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol.
What is the SMILES notation for (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol?
The canonical SMILES for (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol is CC[C@]1(O)CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1C3C5O.
What is the InChIKey of (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol?
The InChIKey is ILSSIMDQGAVZCS-MPMKMANPSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-19(24)10-22-14-8-12(19)16-15(22)9-20(18(16)23)11-6-4-5-7-13(11)21(2)17(14)20/h4-7,12,14-18,23-24H,3,8-10H2,1-2H3/t12-,14+,15+,16?,17+,18?,19+,20-/m1/s1.
What are the key properties of (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol?
(1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol has a molecular weight of 326.44 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol is sourced from PubChem (CID 21126569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).