ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate

C26H23N3O7 — CID 29093766

IUPACethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
SMILESCCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3OC)n2-c2oc(N)nc2[C@H]1c1ccccc1OC
InChIInChI=1S/C26H23N3O7/c1-4-34-25(31)20-19(15-10-6-8-12-18(15)33-3)21-23(36-26(27)28-21)29-16(24(30)35-22(20)29)13-14-9-5-7-11-17(14)32-2/h5-13,19H,4H2,1-3H3,(H2,27,28)/b16-13+/t19-/m0/s1
InChIKeyRKVZAINUPGSJIH-XAVZPLJISA-N
MW489.48 g/mol
LogP1.71
Rot. Bonds6

About ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate

ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (PubChem CID 29093766) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
PubChem CID29093766
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Nameethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
SMILESCCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3OC)n2-c2oc(N)nc2[C@H]1c1ccccc1OC
InChIInChI=1S/C26H23N3O7/c1-4-34-25(31)20-19(15-10-6-8-12-18(15)33-3)21-23(36-26(27)28-21)29-16(24(30)35-22(20)29)13-14-9-5-7-11-17(14)32-2/h5-13,19H,4H2,1-3H3,(H2,27,28)/b16-13+/t19-/m0/s1
InChIKeyRKVZAINUPGSJIH-XAVZPLJISA-N
XLogP1.71
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The IUPAC name of ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (CID 29093766) is ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.
What is the SMILES notation for ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The canonical SMILES for ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3OC)n2-c2oc(N)nc2[C@H]1c1ccccc1OC.
What is the InChIKey of ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The InChIKey is RKVZAINUPGSJIH-XAVZPLJISA-N. The full InChI is InChI=1S/C26H23N3O7/c1-4-34-25(31)20-19(15-10-6-8-12-18(15)33-3)21-23(36-26(27)28-21)29-16(24(30)35-22(20)29)13-14-9-5-7-11-17(14)32-2/h5-13,19H,4H2,1-3H3,(H2,27,28)/b16-13+/t19-/m0/s1.
What are the key properties of ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate has a molecular weight of 489.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is sourced from PubChem (CID 29093766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).