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

C17H20N2O — CID 91164435

IUPAC(15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
SMILESO[C@@H]1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)C23
InChIInChI=1S/C17H20N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-6,11,15-16,20H,3-4,7-10H2/t11-,15+,16?/m0/s1
InChIKeyKOIGYXJOGRVNIS-DNMUGYJGSA-N
MW268.36 g/mol
LogP2.85
Rot. Bonds

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

(15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol (PubChem CID 91164435) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol.

Molecular Properties

Compound Name(15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
PubChem CID91164435
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
SMILESO[C@@H]1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)C23
InChIInChI=1S/C17H20N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-6,11,15-16,20H,3-4,7-10H2/t11-,15+,16?/m0/s1
InChIKeyKOIGYXJOGRVNIS-DNMUGYJGSA-N
XLogP2.85
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(15S,17S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 91382521
(15R,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 170836008
13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 162876612
1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 13187005
5-(1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yloxymethyl)-3-methyl-1,2,4-oxadiazole
CID 11710326
2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide
CID 58856117
(2S,5S)-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-ol
CID 639317
(15R,19S)-16-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 67736845
(1R,12bS)-1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 23242606
1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 68817099
(12-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl)methanol
CID 70395093
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

Frequently Asked Questions

What is the IUPAC name of (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol?
The IUPAC name of (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol (CID 91164435) is (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol.
What is the SMILES notation for (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol?
The canonical SMILES for (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol is O[C@@H]1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)C23.
What is the InChIKey of (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol?
The InChIKey is KOIGYXJOGRVNIS-DNMUGYJGSA-N. The full InChI is InChI=1S/C17H20N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-6,11,15-16,20H,3-4,7-10H2/t11-,15+,16?/m0/s1.
What are the key properties of (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol?
(15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol has a molecular weight of 268.36 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol is sourced from PubChem (CID 91164435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).