(1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride

C59H78Cl2N6O — CID 157266189

IUPAC(1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride
SMILESCCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl.Cl
InChIInChI=1S/2C20H26N2.C19H24N2O.2ClH/c2*1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;;/h2*4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;2*1H/t2*13?,14?,17-,20?;11?,12?,16-,19?;;/m000../s1
InChIKeyHDBGXIJXQVDURP-PNWIEOFISA-N
MW958.22 g/mol
LogP12.95
Rot. Bonds3

About (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride

(1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride (PubChem CID 157266189) has the molecular formula C59H78Cl2N6O and a molecular weight of 958.22 g/mol. Its IUPAC name is (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride.

Molecular Properties

Compound Name(1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride
PubChem CID157266189
Molecular FormulaC59H78Cl2N6O
Molecular Weight958.22 g/mol
Exact Mass956.56
IUPAC Name(1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride
SMILESCCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl.Cl
InChIInChI=1S/2C20H26N2.C19H24N2O.2ClH/c2*1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;;/h2*4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;2*1H/t2*13?,14?,17-,20?;11?,12?,16-,19?;;/m000../s1
InChIKeyHDBGXIJXQVDURP-PNWIEOFISA-N
XLogP12.95
TPSA77.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.22
LogP ≤ 512.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride with MolForge

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Related Compounds

17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
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(-)-Noribogaine
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(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
CID 6712640
(2S,3R,12bS)-3-ethyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol
CID 49863342
CID 44359441
CID 44359441
Isostrychnopentamine A
CID 6712642
Janussine A
CID 44559873
(2S,3R,12bS)-3-ethenyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
CID 168279043
(2S,3R,12bS)-3-ethenyl-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol
CID 168279793
(15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
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10-Hydroxyusambarine
CID 3084873
20,31-Dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol
CID 101208713

Frequently Asked Questions

What is the IUPAC name of (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride?
The IUPAC name of (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride (CID 157266189) is (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride.
What is the SMILES notation for (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride?
The canonical SMILES for (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride is CCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl.Cl.
What is the InChIKey of (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride?
The InChIKey is HDBGXIJXQVDURP-PNWIEOFISA-N. The full InChI is InChI=1S/2C20H26N2.C19H24N2O.2ClH/c2*1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;;/h2*4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;2*1H/t2*13?,14?,17-,20?;11?,12?,16-,19?;;/m000../s1.
What are the key properties of (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride?
(1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride has a molecular weight of 958.22 g/mol, XLogP of 12.95, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);dihydrochloride is sourced from PubChem (CID 157266189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).