(19S)-19-ethyl-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),16-octaene-14,18-dione

C20H15N3O3 — CID 101114625

IUPAC(19S)-19-ethyl-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),16-octaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)N=Cc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C20H15N3O3/c1-2-20(26)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)10-23(16)18(24)13(14)9-21-19(20)25/h3-9,26H,2,10H2,1H3/t20-/m0/s1
InChIKeyOXKNVESBELFMIR-FQEVSTJZSA-N
MW345.36 g/mol
LogP1.98
Rot. Bonds1

About (19S)-19-ethyl-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),16-octaene-14,18-dione

(19S)-19-ethyl-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),16-octaene-14,18-dione (PubChem CID 101114625) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (19S)-19-ethyl-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),16-octaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-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),16-octaene-14,18-dione
PubChem CID101114625
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(19S)-19-ethyl-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),16-octaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)N=Cc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C20H15N3O3/c1-2-20(26)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)10-23(16)18(24)13(14)9-21-19(20)25/h3-9,26H,2,10H2,1H3/t20-/m0/s1
InChIKeyOXKNVESBELFMIR-FQEVSTJZSA-N
XLogP1.98
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (19S)-19-ethyl-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),16-octaene-14,18-dione with MolForge

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Related Compounds

ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(19S)-19-ethyl-19-hydroxy-16-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 139893632
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2H-tetrazole
CID 174529130
(19R)-19-ethyl-19-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 72941830
(18R,19S)-19-ethyl-18,19-dihydroxy-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 71614079
5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
CID 10450406
(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562865
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-16-yl]methyl dihydrogen phosphate
CID 139919946
(18S,19S)-19-ethyl-19-hydroxy-18-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 70684840
21,22-dihydroporphyrin;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 175020445
sodium (19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-olate
CID 23662404

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-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),16-octaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-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),16-octaene-14,18-dione (CID 101114625) is (19S)-19-ethyl-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),16-octaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-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),16-octaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-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),16-octaene-14,18-dione is CC[C@@]1(O)C(=O)N=Cc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-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),16-octaene-14,18-dione?
The InChIKey is OXKNVESBELFMIR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-2-20(26)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)10-23(16)18(24)13(14)9-21-19(20)25/h3-9,26H,2,10H2,1H3/t20-/m0/s1.
What are the key properties of (19S)-19-ethyl-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),16-octaene-14,18-dione?
(19S)-19-ethyl-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),16-octaene-14,18-dione has a molecular weight of 345.36 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-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),16-octaene-14,18-dione is sourced from PubChem (CID 101114625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).