3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide

C26H25N3O4 — CID 162730985

IUPAC3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide
SMILESC=C(CC(N)=O)OC1C(=C)OCC2=C1C=C1c3nc4ccc(O)cc4c(CC)c3CN1C2=C
InChIInChI=1S/C26H25N3O4/c1-5-17-18-9-16(30)6-7-22(18)28-25-20(17)11-29-14(3)21-12-32-15(4)26(19(21)10-23(25)29)33-13(2)8-24(27)31/h6-7,9-10,26,30H,2-5,8,11-12H2,1H3,(H2,27,31)
InChIKeyHVWZDIYSBOHQKE-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.80
Rot. Bonds5

About 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide

3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide (PubChem CID 162730985) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide.

Molecular Properties

Compound Name3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide
PubChem CID162730985
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide
SMILESC=C(CC(N)=O)OC1C(=C)OCC2=C1C=C1c3nc4ccc(O)cc4c(CC)c3CN1C2=C
InChIInChI=1S/C26H25N3O4/c1-5-17-18-9-16(30)6-7-22(18)28-25-20(17)11-29-14(3)21-12-32-15(4)26(19(21)10-23(25)29)33-13(2)8-24(27)31/h6-7,9-10,26,30H,2-5,8,11-12H2,1H3,(H2,27,31)
InChIKeyHVWZDIYSBOHQKE-UHFFFAOYSA-N
XLogP3.80
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide with MolForge

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Related Compounds

ethane;3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide
CID 162730984
ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane
CID 143661454
10-ethyl-7,14-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-18,19-dione
CID 163992612
(10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-aminopropanoate
CID 145053503
[10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate
CID 162730967
(10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) pentanoate
CID 130421270
14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one
CID 165141219
[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate
CID 162160560
[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbamate
CID 139468397
(12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate
CID 71032210
(2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonylamino]hexanoate
CID 88935447
[10-ethyl-19-[4-(methylamino)-4-oxobutanoyl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-amino-4-oxobutanoate
CID 144678841

Frequently Asked Questions

What is the IUPAC name of 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide?
The IUPAC name of 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide (CID 162730985) is 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide.
What is the SMILES notation for 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide?
The canonical SMILES for 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide is C=C(CC(N)=O)OC1C(=C)OCC2=C1C=C1c3nc4ccc(O)cc4c(CC)c3CN1C2=C.
What is the InChIKey of 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide?
The InChIKey is HVWZDIYSBOHQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-5-17-18-9-16(30)6-7-22(18)28-25-20(17)11-29-14(3)21-12-32-15(4)26(19(21)10-23(25)29)33-13(2)8-24(27)31/h6-7,9-10,26,30H,2-5,8,11-12H2,1H3,(H2,27,31).
What are the key properties of 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide?
3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide has a molecular weight of 443.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide is sourced from PubChem (CID 162730985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).