(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

C20H26N2O2 — CID 162972144

IUPAC(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
SMILESCC[C@@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]([C@@H]2[C@H]5O)N3[C@H]1O
InChIInChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyCJDRUOGAGYHKKD-RKRHCWOSSA-N
MW326.44 g/mol
LogP1.55
Rot. Bonds1

About (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

(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 (PubChem CID 162972144) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162972144
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(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
SMILESCC[C@@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]([C@@H]2[C@H]5O)N3[C@H]1O
InChIInChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyCJDRUOGAGYHKKD-RKRHCWOSSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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
(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,12S,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 91820293
[(9R,10S,13S,14R,16S)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 2-chloroacetate;hydrochloride
CID 24883721
[(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
CID 170924358
[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate
CID 102278633
(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
(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
(1S,9R,10S,12R,13S,14R,15R,16S,17S,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 124839387

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]([C@@H]2[C@H]5O)N3[C@H]1O.
What is the InChIKey of (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?
The InChIKey is CJDRUOGAGYHKKD-RKRHCWOSSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 326.44 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162972144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).