propan-2-yl (7S,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

C23H19N5O5 — CID 29037290

IUPACpropan-2-yl (7S,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
SMILESCC(C)OC(=O)C1=c2oc(=O)/c(=C\c3cccnc3)n2-c2oc(N)nc2[C@H]1c1cccnc1
InChIInChI=1S/C23H19N5O5/c1-12(2)31-22(30)17-16(14-6-4-8-26-11-14)18-20(33-23(24)27-18)28-15(21(29)32-19(17)28)9-13-5-3-7-25-10-13/h3-12,16H,1-2H3,(H2,24,27)/b15-9+/t16-/m0/s1
InChIKeyARDCKDFIKOMAGZ-LRQZKABGSA-N
MW445.44 g/mol
LogP0.87
Rot. Bonds4

About propan-2-yl (7S,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

propan-2-yl (7S,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 29037290) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is propan-2-yl (7S,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 Namepropan-2-yl (7S,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 CID29037290
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Namepropan-2-yl (7S,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
SMILESCC(C)OC(=O)C1=c2oc(=O)/c(=C\c3cccnc3)n2-c2oc(N)nc2[C@H]1c1cccnc1
InChIInChI=1S/C23H19N5O5/c1-12(2)31-22(30)17-16(14-6-4-8-26-11-14)18-20(33-23(24)27-18)28-15(21(29)32-19(17)28)9-13-5-3-7-25-10-13/h3-12,16H,1-2H3,(H2,24,27)/b15-9+/t16-/m0/s1
InChIKeyARDCKDFIKOMAGZ-LRQZKABGSA-N
XLogP0.87
TPSA139.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7S,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 propan-2-yl (7S,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 29037290) is propan-2-yl (7S,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 propan-2-yl (7S,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 propan-2-yl (7S,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 CC(C)OC(=O)C1=c2oc(=O)/c(=C\c3cccnc3)n2-c2oc(N)nc2[C@H]1c1cccnc1.
What is the InChIKey of propan-2-yl (7S,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 ARDCKDFIKOMAGZ-LRQZKABGSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-12(2)31-22(30)17-16(14-6-4-8-26-11-14)18-20(33-23(24)27-18)28-15(21(29)32-19(17)28)9-13-5-3-7-25-10-13/h3-12,16H,1-2H3,(H2,24,27)/b15-9+/t16-/m0/s1.
What are the key properties of propan-2-yl (7S,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?
propan-2-yl (7S,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 445.44 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (7S,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 29037290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).