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

C28H23N3O5 — CID 174671573

IUPACbenzyl 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(\OCc1ccccc1)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C28H23N3O5/c1-2-28(34)20-12-22-24-18(13-31(22)26(32)19(20)15-36-27(28)33)23(17-10-6-7-11-21(17)30-24)25(29)35-14-16-8-4-3-5-9-16/h3-12,29,34H,2,13-15H2,1H3/b29-25-
InChIKeyKVVKWZZYYSLPAN-GNVQSUKOSA-N
MW481.51 g/mol
LogP3.62
Rot. Bonds4

About 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

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 (PubChem CID 174671573) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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 CID174671573
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Namebenzyl 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(\OCc1ccccc1)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C28H23N3O5/c1-2-28(34)20-12-22-24-18(13-31(22)26(32)19(20)15-36-27(28)33)23(17-10-6-7-11-21(17)30-24)25(29)35-14-16-8-4-3-5-9-16/h3-12,29,34H,2,13-15H2,1H3/b29-25-
InChIKeyKVVKWZZYYSLPAN-GNVQSUKOSA-N
XLogP3.62
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.62
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 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 with MolForge

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Related Compounds

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
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
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)-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-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
(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-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 87325434
(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
(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-[(benzylamino)methyl]-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 118708165
(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
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)-10-(butoxymethyl)-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 13100795

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\OCc1ccccc1)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.
What is the InChIKey of 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?
The InChIKey is KVVKWZZYYSLPAN-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-2-28(34)20-12-22-24-18(13-31(22)26(32)19(20)15-36-27(28)33)23(17-10-6-7-11-21(17)30-24)25(29)35-14-16-8-4-3-5-9-16/h3-12,29,34H,2,13-15H2,1H3/b29-25-.
What are the key properties of 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?
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 has a molecular weight of 481.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174671573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).