diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate

C22H25NO7 — CID 71489192

IUPACdiethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H]2CC(=O)N3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5
InChIInChI=1S/C22H25NO7/c1-3-27-20(25)22(21(26)28-4-2)6-5-12-8-17(24)23-10-13-7-15-16(30-11-29-15)9-14(13)18(22)19(12)23/h7,9,12,18-19H,3-6,8,10-11H2,1-2H3/t12-,18-,19+/m0/s1
InChIKeyVFRPWJQMCVHXJI-YXKWSERDSA-N
MW415.44 g/mol
LogP2.14
Rot. Bonds4

About diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate

diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate (PubChem CID 71489192) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate
PubChem CID71489192
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namediethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H]2CC(=O)N3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5
InChIInChI=1S/C22H25NO7/c1-3-27-20(25)22(21(26)28-4-2)6-5-12-8-17(24)23-10-13-7-15-16(30-11-29-15)9-14(13)18(22)19(12)23/h7,9,12,18-19H,3-6,8,10-11H2,1-2H3/t12-,18-,19+/m0/s1
InChIKeyVFRPWJQMCVHXJI-YXKWSERDSA-N
XLogP2.14
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate with MolForge

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Related Compounds

(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one
CID 12068655
diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate
CID 122203040
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate
CID 102498155
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 105426487
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094567
1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate
CID 90674459
ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate
CID 6710088
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
ethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 648797
ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
CID 141294442

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate?
The IUPAC name of diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate (CID 71489192) is diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate.
What is the SMILES notation for diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate?
The canonical SMILES for diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@H]2CC(=O)N3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5.
What is the InChIKey of diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate?
The InChIKey is VFRPWJQMCVHXJI-YXKWSERDSA-N. The full InChI is InChI=1S/C22H25NO7/c1-3-27-20(25)22(21(26)28-4-2)6-5-12-8-17(24)23-10-13-7-15-16(30-11-29-15)9-14(13)18(22)19(12)23/h7,9,12,18-19H,3-6,8,10-11H2,1-2H3/t12-,18-,19+/m0/s1.
What are the key properties of diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate?
diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate has a molecular weight of 415.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate is sourced from PubChem (CID 71489192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).