(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one

C22H24N2O4 — CID 5318281

IUPAC(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
SMILESCOc1ccc2c(c1O)N1C(=O)CC=C3C4CC5N(CCC25C31)C/C4=C\CO
InChIInChI=1S/C22H24N2O4/c1-28-16-4-3-15-19(20(16)27)24-18(26)5-2-13-14-10-17-22(15,21(13)24)7-8-23(17)11-12(14)6-9-25/h2-4,6,14,17,21,25,27H,5,7-11H2,1H3/b12-6+
InChIKeyTWBWZRACZFMPHW-WUXMJOGZSA-N
MW380.44 g/mol
LogP1.71
Rot. Bonds2

About (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one

(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one (PubChem CID 5318281) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one.

Molecular Properties

Compound Name(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
PubChem CID5318281
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
SMILESCOc1ccc2c(c1O)N1C(=O)CC=C3C4CC5N(CCC25C31)C/C4=C\CO
InChIInChI=1S/C22H24N2O4/c1-28-16-4-3-15-19(20(16)27)24-18(26)5-2-13-14-10-17-22(15,21(13)24)7-8-23(17)11-12(14)6-9-25/h2-4,6,14,17,21,25,27H,5,7-11H2,1H3/b12-6+
InChIKeyTWBWZRACZFMPHW-WUXMJOGZSA-N
XLogP1.71
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
CID 5318347
1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 163040245
(1R,11R,12R,13R,14Z,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
CID 101282059
1-[(1R,9S,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 162922895
1-[(1S,9S,12S,19S)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 102167524
(1R,12S,13R,14Z,19S,21S)-14-ethylidene-10-[(1R,13S,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
CID 162922483
1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 162910437
methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 163012014
1-[(18Z)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 5372296
(4aS,5aR,8aS,13aR,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 56845602
(4aS,5aS,8aS,13aR,15aR,15bS)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 98092585
(4aS,5aS,8aR,13aR,15aR,15bS)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 99946315

Frequently Asked Questions

What is the IUPAC name of (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one?
The IUPAC name of (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one (CID 5318281) is (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one.
What is the SMILES notation for (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one?
The canonical SMILES for (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one is COc1ccc2c(c1O)N1C(=O)CC=C3C4CC5N(CCC25C31)C/C4=C\CO.
What is the InChIKey of (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one?
The InChIKey is TWBWZRACZFMPHW-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-28-16-4-3-15-19(20(16)27)24-18(26)5-2-13-14-10-17-22(15,21(13)24)7-8-23(17)11-12(14)6-9-25/h2-4,6,14,17,21,25,27H,5,7-11H2,1H3/b12-6+.
What are the key properties of (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one?
(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one has a molecular weight of 380.44 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one is sourced from PubChem (CID 5318281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).