[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol

C20H24N2O3 — CID 23789036

IUPAC[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
SMILESC/C=C1/C[N+]2([O-])C3CC1C(CO)C2Cc1c3[nH]c2ccc(OC)cc12
InChIInChI=1S/C20H24N2O3/c1-3-11-9-22(24)18-8-15-14-6-12(25-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-
InChIKeySTSGQYSLZIENSA-JYOAFUTRSA-N
MW340.42 g/mol
LogP3.05
Rot. Bonds2

About [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol

[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol (PubChem CID 23789036) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol.

Molecular Properties

Compound Name[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
PubChem CID23789036
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
SMILESC/C=C1/C[N+]2([O-])C3CC1C(CO)C2Cc1c3[nH]c2ccc(OC)cc12
InChIInChI=1S/C20H24N2O3/c1-3-11-9-22(24)18-8-15-14-6-12(25-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-
InChIKeySTSGQYSLZIENSA-JYOAFUTRSA-N
XLogP3.05
TPSA68.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 124934917
[(15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 5373516
[(1R,12R,13R,14S,15E)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 18389359
[(1S,12S,14R,15E)-15-ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 20840023
(1S,12S,14S,15E)-15-ethylidene-7-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene
CID 71764679
(1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate
CID 71528789
methyl 2-(3-ethylidene-8-methoxy-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]carbazol-2-yl)-3-hydroxypropanoate
CID 162918873
(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 125482234
[(1S,12S,13R,14R)-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 162976180
formic acid;methanol;6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142993285
(1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene
CID 11370226
(3-bromo-5-methoxy-1H-indol-2-yl)methanol
CID 115047680

Frequently Asked Questions

What is the IUPAC name of [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol?
The IUPAC name of [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol (CID 23789036) is [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol.
What is the SMILES notation for [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol?
The canonical SMILES for [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol is C/C=C1/C[N+]2([O-])C3CC1C(CO)C2Cc1c3[nH]c2ccc(OC)cc12.
What is the InChIKey of [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol?
The InChIKey is STSGQYSLZIENSA-JYOAFUTRSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-11-9-22(24)18-8-15-14-6-12(25-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-.
What are the key properties of [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol?
[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol has a molecular weight of 340.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol is sourced from PubChem (CID 23789036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).