ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate

C26H22N2O5 — CID 10741852

IUPACethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2COc3ccc4ccccc4c3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C26H22N2O5/c1-2-32-25(30)21-18-14-33-19-13-12-15-8-6-7-11-17(15)20(19)22(18)28-23(21)24(29)27(26(28)31)16-9-4-3-5-10-16/h3-13,18,21-23H,2,14H2,1H3/t18-,21-,22+,23+/m0/s1
InChIKeyLXDZQMVBJLHPRD-XSEFMFLKSA-N
MW442.47 g/mol
LogP3.92
Rot. Bonds3

About ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate

ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate (PubChem CID 10741852) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate.

Molecular Properties

Compound Nameethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate
PubChem CID10741852
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Nameethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2COc3ccc4ccccc4c3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C26H22N2O5/c1-2-32-25(30)21-18-14-33-19-13-12-15-8-6-7-11-17(15)20(19)22(18)28-23(21)24(29)27(26(28)31)16-9-4-3-5-10-16/h3-13,18,21-23H,2,14H2,1H3/t18-,21-,22+,23+/m0/s1
InChIKeyLXDZQMVBJLHPRD-XSEFMFLKSA-N
XLogP3.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate with MolForge

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Related Compounds

14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate
CID 135012068
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
CID 24790014
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361732
(NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide
CID 20850720
ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
CID 56688397
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-propan-2-yl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361729
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CID 122404102

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate?
The IUPAC name of ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate (CID 10741852) is ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate.
What is the SMILES notation for ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate?
The canonical SMILES for ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate is CCOC(=O)[C@H]1[C@@H]2COc3ccc4ccccc4c3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate?
The InChIKey is LXDZQMVBJLHPRD-XSEFMFLKSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-2-32-25(30)21-18-14-33-19-13-12-15-8-6-7-11-17(15)20(19)22(18)28-23(21)24(29)27(26(28)31)16-9-4-3-5-10-16/h3-13,18,21-23H,2,14H2,1H3/t18-,21-,22+,23+/m0/s1.
What are the key properties of ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate?
ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,7R,8S,9S)-4,6-dioxo-5-phenyl-11-oxa-3,5-diazapentacyclo[10.8.0.02,9.03,7.015,20]icosa-1(12),13,15,17,19-pentaene-8-carboxylate is sourced from PubChem (CID 10741852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).