(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

C19H24N2O2 — CID 44613905

IUPAC(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
SMILESCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)[C@@H]1O)[C@H]32
InChIInChI=1S/C19H24N2O2/c1-2-19-9-5-10-20-11-8-13-12-6-3-4-7-14(12)21(15(13)16(19)20)18(23)17(19)22/h3-4,6-7,16-18,22-23H,2,5,8-11H2,1H3/t16-,17-,18+,19-/m0/s1
InChIKeyMLUWIHFRNPEMDX-OKYOBFRVSA-N
MW312.41 g/mol
LogP2.60
Rot. Bonds1

About (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

(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 (PubChem CID 44613905) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44613905
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(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
SMILESCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)[C@@H]1O)[C@H]32
InChIInChI=1S/C19H24N2O2/c1-2-19-9-5-10-20-11-8-13-12-6-3-4-7-14(12)21(15(13)16(19)20)18(23)17(19)22/h3-4,6-7,16-18,22-23H,2,5,8-11H2,1H3/t16-,17-,18+,19-/m0/s1
InChIKeyMLUWIHFRNPEMDX-OKYOBFRVSA-N
XLogP2.60
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)[C@@H]1O)[C@H]32.
What is the InChIKey of (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?
The InChIKey is MLUWIHFRNPEMDX-OKYOBFRVSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-19-9-5-10-20-11-8-13-12-6-3-4-7-14(12)21(15(13)16(19)20)18(23)17(19)22/h3-4,6-7,16-18,22-23H,2,5,8-11H2,1H3/t16-,17-,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 312.41 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44613905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).