ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

C26H28N2O5 — CID 118296626

IUPACethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3cc(CC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C
InChIInChI=1S/C26H28N2O5/c1-5-16-9-12-18-20(13-16)33-14-19-21(23(29)32-6-2)26(4)24(30)27(25(31)28(26)22(18)19)17-10-7-15(3)8-11-17/h7-13,19,21-22H,5-6,14H2,1-4H3/t19-,21+,22+,26-/m1/s1
InChIKeyJVYWCBXBKGHWLG-DIVYTMEGSA-N
MW448.52 g/mol
LogP4.03
Rot. Bonds4

About ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (PubChem CID 118296626) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
PubChem CID118296626
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Nameethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3cc(CC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C
InChIInChI=1S/C26H28N2O5/c1-5-16-9-12-18-20(13-16)33-14-19-21(23(29)32-6-2)26(4)24(30)27(25(31)28(26)22(18)19)17-10-7-15(3)8-11-17/h7-13,19,21-22H,5-6,14H2,1-4H3/t19-,21+,22+,26-/m1/s1
InChIKeyJVYWCBXBKGHWLG-DIVYTMEGSA-N
XLogP4.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (CID 118296626) is ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is CCOC(=O)[C@@H]1[C@H]2COc3cc(CC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C.
What is the InChIKey of ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is JVYWCBXBKGHWLG-DIVYTMEGSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-5-16-9-12-18-20(13-16)33-14-19-21(23(29)32-6-2)26(4)24(30)27(25(31)28(26)22(18)19)17-10-7-15(3)8-11-17/h7-13,19,21-22H,5-6,14H2,1-4H3/t19-,21+,22+,26-/m1/s1.
What are the key properties of ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 118296626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).