(19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C21H20N4O3 — CID 166930620

IUPAC(19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCCc1c2c(nc3ccc(N)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@@]3(C)O
InChIInChI=1S/C21H20N4O3/c1-3-11-12-6-10(22)4-5-16(12)24-18-14(11)9-25-17(18)7-15-13(19(25)26)8-23-20(27)21(15,2)28/h4-7,28H,3,8-9,22H2,1-2H3,(H,23,27)/t21-/m0/s1
InChIKeyIFEFCSUFLXLISX-NRFANRHFSA-N
MW376.42 g/mol
LogP1.41
Rot. Bonds1

About (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 166930620) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID166930620
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCCc1c2c(nc3ccc(N)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@@]3(C)O
InChIInChI=1S/C21H20N4O3/c1-3-11-12-6-10(22)4-5-16(12)24-18-14(11)9-25-17(18)7-15-13(19(25)26)8-23-20(27)21(15,2)28/h4-7,28H,3,8-9,22H2,1-2H3,(H,23,27)/t21-/m0/s1
InChIKeyIFEFCSUFLXLISX-NRFANRHFSA-N
XLogP1.41
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

17-amino-10,19-diethyl-19-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 85153355
(19S)-7-bromo-10,19-diethyl-19-hydroxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 144894531
(19R)-10,19-diethyl-7,19-dihydroxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 159015212
(19R)-7-amino-19-ethyl-19-hydroxy-10-trimethylsilyl-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-14,18-dione
CID 10433119
(19S)-7-[[(19S)-10,19-diethyl-19-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-7-yl]peroxy]-10,19-diethyl-19-hydroxy-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-14,18-dione
CID 155779325
(10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
CID 163456902
(19S)-10,19-diethyl-7-hydroxy-19-methyl-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-14,18-dione
CID 166974475
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-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-14,18-dione
CID 11133259
(19S)-10,19-diethyl-19-hydroxy-7-phosphanyloxy-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-14,18-dione
CID 155483007
[(19S)-10,19-diethyl-19-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-7-yl]boronic acid
CID 77107945
(19S)-7-amino-10-butyl-19-hydroxy-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-14,18-dione
CID 166138708
19-(3-amino-2-oxopropyl)-10-ethyl-7,19-dimethyl-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-14,18-dione
CID 91263439

Frequently Asked Questions

What is the IUPAC name of (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 166930620) is (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CCc1c2c(nc3ccc(N)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@@]3(C)O.
What is the InChIKey of (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is IFEFCSUFLXLISX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-11-12-6-10(22)4-5-16(12)24-18-14(11)9-25-17(18)7-15-13(19(25)26)8-23-20(27)21(15,2)28/h4-7,28H,3,8-9,22H2,1-2H3,(H,23,27)/t21-/m0/s1.
What are the key properties of (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
(19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 376.42 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-7-amino-10-ethyl-19-hydroxy-19-methyl-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 166930620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).