(15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene

C20H26N2O2 — CID 44626861

IUPAC(15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
SMILESCC[C@]12CCC[N+]3([O-])CCc4c(n(c5ccccc45)[C@H](OC)C1)[C@H]23
InChIInChI=1S/C20H26N2O2/c1-3-20-10-6-11-22(23)12-9-15-14-7-4-5-8-16(14)21(17(13-20)24-2)18(15)19(20)22/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t17-,19-,20+,22?/m1/s1
InChIKeyKFAHAKAGWDLBIH-VIXCBWPKSA-N
MW326.44 g/mol
LogP4.29
Rot. Bonds2

About (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene

(15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene (PubChem CID 44626861) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene.

Molecular Properties

Compound Name(15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
PubChem CID44626861
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
SMILESCC[C@]12CCC[N+]3([O-])CCc4c(n(c5ccccc45)[C@H](OC)C1)[C@H]23
InChIInChI=1S/C20H26N2O2/c1-3-20-10-6-11-22(23)12-9-15-14-7-4-5-8-16(14)21(17(13-20)24-2)18(15)19(20)22/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t17-,19-,20+,22?/m1/s1
InChIKeyKFAHAKAGWDLBIH-VIXCBWPKSA-N
XLogP4.29
TPSA37.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The IUPAC name of (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene (CID 44626861) is (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene.
What is the SMILES notation for (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The canonical SMILES for (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene is CC[C@]12CCC[N+]3([O-])CCc4c(n(c5ccccc45)[C@H](OC)C1)[C@H]23.
What is the InChIKey of (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The InChIKey is KFAHAKAGWDLBIH-VIXCBWPKSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-20-10-6-11-22(23)12-9-15-14-7-4-5-8-16(14)21(17(13-20)24-2)18(15)19(20)22/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t17-,19-,20+,22?/m1/s1.
What are the key properties of (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
(15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene has a molecular weight of 326.44 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,17R,19S)-15-ethyl-17-methoxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene is sourced from PubChem (CID 44626861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).