(1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol

C21H28N2O2 — CID 127030479

IUPAC(1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol
SMILESCCO[C@H]1C[C@@]2([C@@H](C)O)CCCN3CCc4c(n1c1ccccc41)[C@H]32
InChIInChI=1S/C21H28N2O2/c1-3-25-18-13-21(14(2)24)10-6-11-22-12-9-16-15-7-4-5-8-17(15)23(18)19(16)20(21)22/h4-5,7-8,14,18,20,24H,3,6,9-13H2,1-2H3/t14-,18+,20+,21-/m1/s1
InChIKeyGBKQBTZVLYMPAM-BLEKSLEDSA-N
MW340.47 g/mol
LogP3.64
Rot. Bonds3

About (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol

(1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol (PubChem CID 127030479) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol
PubChem CID127030479
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol
SMILESCCO[C@H]1C[C@@]2([C@@H](C)O)CCCN3CCc4c(n1c1ccccc41)[C@H]32
InChIInChI=1S/C21H28N2O2/c1-3-25-18-13-21(14(2)24)10-6-11-22-12-9-16-15-7-4-5-8-17(15)23(18)19(16)20(21)22/h4-5,7-8,14,18,20,24H,3,6,9-13H2,1-2H3/t14-,18+,20+,21-/m1/s1
InChIKeyGBKQBTZVLYMPAM-BLEKSLEDSA-N
XLogP3.64
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol with MolForge

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Related Compounds

[(2R)-2-hydroxypropyl] (15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 76968501
15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 14825826
methyl (15S,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 10472322
(15S,16R,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-16,17-diol
CID 44613905
(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)methanol
CID 628233
15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 73006730
(15R,17S,19S)-15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 11045206
1,1,2,2,2-pentadeuterioethyl (15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 169438439
[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate
CID 70394529
1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 70622750
(15R,19S,21S)-18-oxa-1,11-diazahexacyclo[9.8.2.115,19.02,7.08,20.015,21]docosa-2,4,6,8(20)-tetraene
CID 11087694
methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 162873522

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol?
The IUPAC name of (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol (CID 127030479) is (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol.
What is the SMILES notation for (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol?
The canonical SMILES for (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol is CCO[C@H]1C[C@@]2([C@@H](C)O)CCCN3CCc4c(n1c1ccccc41)[C@H]32.
What is the InChIKey of (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol?
The InChIKey is GBKQBTZVLYMPAM-BLEKSLEDSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-25-18-13-21(14(2)24)10-6-11-22-12-9-16-15-7-4-5-8-17(15)23(18)19(16)20(21)22/h4-5,7-8,14,18,20,24H,3,6,9-13H2,1-2H3/t14-,18+,20+,21-/m1/s1.
What are the key properties of (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol?
(1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol has a molecular weight of 340.47 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol is sourced from PubChem (CID 127030479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).