ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate

C22H17N5O5 — CID 29093767

IUPACethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-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\c3cccnc3)n2-c2oc(N)nc2[C@@H]1c1cccnc1
InChIInChI=1S/C22H17N5O5/c1-2-30-21(29)16-15(13-6-4-8-25-11-13)17-19(32-22(23)26-17)27-14(20(28)31-18(16)27)9-12-5-3-7-24-10-12/h3-11,15H,2H2,1H3,(H2,23,26)/b14-9+/t15-/m1/s1
InChIKeyVDAFUHCCIQNLMH-AAWPKVBNSA-N
MW431.41 g/mol
LogP0.48
Rot. Bonds4

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

ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (PubChem CID 29093767) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
PubChem CID29093767
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Nameethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-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\c3cccnc3)n2-c2oc(N)nc2[C@@H]1c1cccnc1
InChIInChI=1S/C22H17N5O5/c1-2-30-21(29)16-15(13-6-4-8-25-11-13)17-19(32-22(23)26-17)27-14(20(28)31-18(16)27)9-12-5-3-7-24-10-12/h3-11,15H,2H2,1H3,(H2,23,26)/b14-9+/t15-/m1/s1
InChIKeyVDAFUHCCIQNLMH-AAWPKVBNSA-N
XLogP0.48
TPSA139.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-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 (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The IUPAC name of ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (CID 29093767) is ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-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 (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The canonical SMILES for ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-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\c3cccnc3)n2-c2oc(N)nc2[C@@H]1c1cccnc1.
What is the InChIKey of ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The InChIKey is VDAFUHCCIQNLMH-AAWPKVBNSA-N. The full InChI is InChI=1S/C22H17N5O5/c1-2-30-21(29)16-15(13-6-4-8-25-11-13)17-19(32-22(23)26-17)27-14(20(28)31-18(16)27)9-12-5-3-7-24-10-12/h3-11,15H,2H2,1H3,(H2,23,26)/b14-9+/t15-/m1/s1.
What are the key properties of ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate has a molecular weight of 431.41 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R,12E)-4-amino-11-oxo-7-pyridin-3-yl-12-(pyridin-3-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is sourced from PubChem (CID 29093767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).