(13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one

C19H22N2O2 — CID 11012352

IUPAC(13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
SMILESCC[C@@H]1C[C@H]2[C@H](O)C(=O)n3c4c(c5ccccc53)CCN(C1)[C@@H]42
InChIInChI=1S/C19H22N2O2/c1-2-11-9-14-16-17-13(7-8-20(16)10-11)12-5-3-4-6-15(12)21(17)19(23)18(14)22/h3-6,11,14,16,18,22H,2,7-10H2,1H3/t11-,14-,16-,18+/m1/s1
InChIKeyCFGWIGBXBJVRDV-FJQTWTKGSA-N
MW310.40 g/mol
LogP2.60
Rot. Bonds1

About (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one

(13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one (PubChem CID 11012352) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one.

Molecular Properties

Compound Name(13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
PubChem CID11012352
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
SMILESCC[C@@H]1C[C@H]2[C@H](O)C(=O)n3c4c(c5ccccc53)CCN(C1)[C@@H]42
InChIInChI=1S/C19H22N2O2/c1-2-11-9-14-16-17-13(7-8-20(16)10-11)12-5-3-4-6-15(12)21(17)19(23)18(14)22/h3-6,11,14,16,18,22H,2,7-10H2,1H3/t11-,14-,16-,18+/m1/s1
InChIKeyCFGWIGBXBJVRDV-FJQTWTKGSA-N
XLogP2.60
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one with MolForge

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Related Compounds

13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 14240559
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
(13S,15S,19S)-15-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 10063993
ethyl 6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
CID 78300111
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
15-ethyl-14-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 159268452
4-ethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
CID 23336496
(15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one
CID 165367535
ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 14701580
tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 100937961
(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

Frequently Asked Questions

What is the IUPAC name of (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The IUPAC name of (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one (CID 11012352) is (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one.
What is the SMILES notation for (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The canonical SMILES for (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one is CC[C@@H]1C[C@H]2[C@H](O)C(=O)n3c4c(c5ccccc53)CCN(C1)[C@@H]42.
What is the InChIKey of (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
The InChIKey is CFGWIGBXBJVRDV-FJQTWTKGSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-11-9-14-16-17-13(7-8-20(16)10-11)12-5-3-4-6-15(12)21(17)19(23)18(14)22/h3-6,11,14,16,18,22H,2,7-10H2,1H3/t11-,14-,16-,18+/m1/s1.
What are the key properties of (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one?
(13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one has a molecular weight of 310.40 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,15R,16S,19R)-13-ethyl-16-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one is sourced from PubChem (CID 11012352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).