dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C33H32N6O5 — CID 102430724

IUPACdimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CN(Cc3ccccn3)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(Cc1ccccn1)[C@H]2c1ccccn1
InChIInChI=1S/C33H32N6O5/c1-43-30(41)32-21-38(19-23-11-3-7-15-34-23)22-33(29(32)40,31(42)44-2)28(26-14-6-10-18-37-26)39(20-24-12-4-8-16-35-24)27(32)25-13-5-9-17-36-25/h3-18,27-28H,19-22H2,1-2H3/t27-,28+,32-,33+
InChIKeyQYDODLCXGSAOQP-FLLYCIPJSA-N
MW592.66 g/mol
LogP2.97
Rot. Bonds8

About dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 102430724) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID102430724
Molecular FormulaC33H32N6O5
Molecular Weight592.66 g/mol
Exact Mass592.24
IUPAC Namedimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CN(Cc3ccccn3)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(Cc1ccccn1)[C@H]2c1ccccn1
InChIInChI=1S/C33H32N6O5/c1-43-30(41)32-21-38(19-23-11-3-7-15-34-23)22-33(29(32)40,31(42)44-2)28(26-14-6-10-18-37-26)39(20-24-12-4-8-16-35-24)27(32)25-13-5-9-17-36-25/h3-18,27-28H,19-22H2,1-2H3/t27-,28+,32-,33+
InChIKeyQYDODLCXGSAOQP-FLLYCIPJSA-N
XLogP2.97
TPSA127.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 102430724) is dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)[C@]12CN(Cc3ccccn3)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(Cc1ccccn1)[C@H]2c1ccccn1.
What is the InChIKey of dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is QYDODLCXGSAOQP-FLLYCIPJSA-N. The full InChI is InChI=1S/C33H32N6O5/c1-43-30(41)32-21-38(19-23-11-3-7-15-34-23)22-33(29(32)40,31(42)44-2)28(26-14-6-10-18-37-26)39(20-24-12-4-8-16-35-24)27(32)25-13-5-9-17-36-25/h3-18,27-28H,19-22H2,1-2H3/t27-,28+,32-,33+.
What are the key properties of dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 592.66 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,4S,5R)-9-oxo-2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 102430724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).