(1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene

C20H26N2O — CID 139467483

IUPAC(1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
SMILESCC[C@@]1(OC)C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@H]31
InChIInChI=1S/C20H26N2O/c1-3-20(23-2)11-13-10-16-18-15(8-9-22(12-13)19(16)20)14-6-4-5-7-17(14)21-18/h4-7,13,16,19,21H,3,8-12H2,1-2H3/t13-,16-,19+,20+/m0/s1
InChIKeyDHJKFXDOFYYCOR-DYLQCGAMSA-N
MW310.44 g/mol
LogP3.70
Rot. Bonds2

About (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene

(1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene (PubChem CID 139467483) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene.

Molecular Properties

Compound Name(1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
PubChem CID139467483
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
SMILESCC[C@@]1(OC)C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@H]31
InChIInChI=1S/C20H26N2O/c1-3-20(23-2)11-13-10-16-18-15(8-9-22(12-13)19(16)20)14-6-4-5-7-17(14)21-18/h4-7,13,16,19,21H,3,8-12H2,1-2H3/t13-,16-,19+,20+/m0/s1
InChIKeyDHJKFXDOFYYCOR-DYLQCGAMSA-N
XLogP3.70
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene 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),4,6,8-tetraen-17-ol
CID 73152734
[(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol
CID 170182581
(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile
CID 132522334
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
1-(3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl)ethanol
CID 73009182
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]methanol
CID 20642898
(15S)-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene
CID 146507207
2-[(15R)-1-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl]ethanol
CID 156569422
(1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-15-ol
CID 139467809
methyl 17-(1,2-dihydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 162980820
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466

Frequently Asked Questions

What is the IUPAC name of (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene?
The IUPAC name of (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene (CID 139467483) is (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene.
What is the SMILES notation for (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene?
The canonical SMILES for (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene is CC[C@@]1(OC)C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@H]31.
What is the InChIKey of (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene?
The InChIKey is DHJKFXDOFYYCOR-DYLQCGAMSA-N. The full InChI is InChI=1S/C20H26N2O/c1-3-20(23-2)11-13-10-16-18-15(8-9-22(12-13)19(16)20)14-6-4-5-7-17(14)21-18/h4-7,13,16,19,21H,3,8-12H2,1-2H3/t13-,16-,19+,20+/m0/s1.
What are the key properties of (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene?
(1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene has a molecular weight of 310.44 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene is sourced from PubChem (CID 139467483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).