(2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol

C20H24N2O2 — CID 162972164

IUPAC(2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol
SMILESCC=C1[C@@H]2C[C@H]3c4c(c5ccccc5n4[C@@H](C2)O[C@@H]1O)CCN3C
InChIInChI=1S/C20H24N2O2/c1-3-13-12-10-17-19-15(8-9-21(17)2)14-6-4-5-7-16(14)22(19)18(11-12)24-20(13)23/h3-7,12,17-18,20,23H,8-11H2,1-2H3/t12-,17+,18-,20+/m1/s1
InChIKeyQGBYYEWOBJSXNI-SUYCEMCWSA-N
MW324.42 g/mol
LogP3.37
Rot. Bonds

About (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol

(2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol (PubChem CID 162972164) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol.

Molecular Properties

Compound Name(2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol
PubChem CID162972164
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol
SMILESCC=C1[C@@H]2C[C@H]3c4c(c5ccccc5n4[C@@H](C2)O[C@@H]1O)CCN3C
InChIInChI=1S/C20H24N2O2/c1-3-13-12-10-17-19-15(8-9-21(17)2)14-6-4-5-7-16(14)22(19)18(11-12)24-20(13)23/h3-7,12,17-18,20,23H,8-11H2,1-2H3/t12-,17+,18-,20+/m1/s1
InChIKeyQGBYYEWOBJSXNI-SUYCEMCWSA-N
XLogP3.37
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol
CID 162951050
[(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol
CID 101288245
(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
(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
(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
methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
CID 5383331
(15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene
CID 71501404
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
(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
methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate
CID 5378653
3-carbazol-9-ylcyclohexane-1,2-diol
CID 123529337

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol?
The IUPAC name of (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol (CID 162972164) is (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol.
What is the SMILES notation for (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol?
The canonical SMILES for (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol is CC=C1[C@@H]2C[C@H]3c4c(c5ccccc5n4[C@@H](C2)O[C@@H]1O)CCN3C.
What is the InChIKey of (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol?
The InChIKey is QGBYYEWOBJSXNI-SUYCEMCWSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-13-12-10-17-19-15(8-9-21(17)2)14-6-4-5-7-16(14)22(19)18(11-12)24-20(13)23/h3-7,12,17-18,20,23H,8-11H2,1-2H3/t12-,17+,18-,20+/m1/s1.
What are the key properties of (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol?
(2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol has a molecular weight of 324.42 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol is sourced from PubChem (CID 162972164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).