propan-2-yl 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)-heptaene-10-carboximidate

C24H23N3O5 — CID 174671572

IUPACpropan-2-yl 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)-heptaene-10-carboximidate
SMILES[H]/N=C(\OC(C)C)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C24H23N3O5/c1-4-24(30)16-9-18-20-14(10-27(18)22(28)15(16)11-31-23(24)29)19(21(25)32-12(2)3)13-7-5-6-8-17(13)26-20/h5-9,12,25,30H,4,10-11H2,1-3H3/b25-21-
InChIKeyVWPJQXLVIJXXMC-DAFNUICNSA-N
MW433.46 g/mol
LogP2.83
Rot. Bonds3

About propan-2-yl 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)-heptaene-10-carboximidate

propan-2-yl 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)-heptaene-10-carboximidate (PubChem CID 174671572) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is propan-2-yl 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)-heptaene-10-carboximidate.

Molecular Properties

Compound Namepropan-2-yl 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)-heptaene-10-carboximidate
PubChem CID174671572
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namepropan-2-yl 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)-heptaene-10-carboximidate
SMILES[H]/N=C(\OC(C)C)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C24H23N3O5/c1-4-24(30)16-9-18-20-14(10-27(18)22(28)15(16)11-31-23(24)29)19(21(25)32-12(2)3)13-7-5-6-8-17(13)26-20/h5-9,12,25,30H,4,10-11H2,1-3H3/b25-21-
InChIKeyVWPJQXLVIJXXMC-DAFNUICNSA-N
XLogP2.83
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze propan-2-yl 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)-heptaene-10-carboximidate with MolForge

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Related Compounds

benzyl 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)-heptaene-10-carboximidate
CID 174671573
10-(4-tert-butylbenzenecarboximidoyl)-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 174505839
(19S)-19-ethyl-19-hydroxy-10-propanoyl-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 15406058
butyl 19-ethyl-7,19-dihydroxy-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)-heptaene-10-carboximidate
CID 174531506
ethyl 2-[[(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)-heptaene-10-carbonyl]amino]propanoate
CID 70533758
(19S)-19-ethyl-19-hydroxy-10-triethylsilyl-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 15481511
(19S)-10-benzyl-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 13192383
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-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 171408325
(19R)-19-ethyl-19-hydroxy-10-[2-[methyl(propan-2-yl)amino]ethyl]-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 174243696
(19S)-19-ethyl-19-hydroxy-10-(1,1,2,2-tetradeuterio-2-trimethylsilylethyl)-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 66575688
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-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 15916820
10-(2,2-dibromoethenyl)-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 10697544

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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)-heptaene-10-carboximidate?
The IUPAC name of propan-2-yl 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)-heptaene-10-carboximidate (CID 174671572) is propan-2-yl 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)-heptaene-10-carboximidate.
What is the SMILES notation for propan-2-yl 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)-heptaene-10-carboximidate?
The canonical SMILES for propan-2-yl 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)-heptaene-10-carboximidate is [H]/N=C(\OC(C)C)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.
What is the InChIKey of propan-2-yl 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)-heptaene-10-carboximidate?
The InChIKey is VWPJQXLVIJXXMC-DAFNUICNSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-4-24(30)16-9-18-20-14(10-27(18)22(28)15(16)11-31-23(24)29)19(21(25)32-12(2)3)13-7-5-6-8-17(13)26-20/h5-9,12,25,30H,4,10-11H2,1-3H3/b25-21-.
What are the key properties of propan-2-yl 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)-heptaene-10-carboximidate?
propan-2-yl 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)-heptaene-10-carboximidate has a molecular weight of 433.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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)-heptaene-10-carboximidate is sourced from PubChem (CID 174671572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).