dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C25H32N4O5 — CID 101222582

IUPACdimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C(c3cccc(C)n3)N(C)C1c1cccc(C)n1)C2O
InChIInChI=1S/C25H32N4O5/c1-15-9-7-11-17(26-15)19-24(22(31)33-5)13-28(3)14-25(21(24)30,23(32)34-6)20(29(19)4)18-12-8-10-16(2)27-18/h7-12,19-21,30H,13-14H2,1-6H3
InChIKeyUFKPKFCSHUOZBL-UHFFFAOYSA-N
MW468.55 g/mol
LogP1.45
Rot. Bonds4

About dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 101222582) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID101222582
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namedimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C(c3cccc(C)n3)N(C)C1c1cccc(C)n1)C2O
InChIInChI=1S/C25H32N4O5/c1-15-9-7-11-17(26-15)19-24(22(31)33-5)13-28(3)14-25(21(24)30,23(32)34-6)20(29(19)4)18-12-8-10-16(2)27-18/h7-12,19-21,30H,13-14H2,1-6H3
InChIKeyUFKPKFCSHUOZBL-UHFFFAOYSA-N
XLogP1.45
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 101222582) is dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C)CC(C(=O)OC)(C(c3cccc(C)n3)N(C)C1c1cccc(C)n1)C2O.
What is the InChIKey of dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is UFKPKFCSHUOZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-15-9-7-11-17(26-15)19-24(22(31)33-5)13-28(3)14-25(21(24)30,23(32)34-6)20(29(19)4)18-12-8-10-16(2)27-18/h7-12,19-21,30H,13-14H2,1-6H3.
What are the key properties of dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 468.55 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-hydroxy-3,7-dimethyl-2,4-bis(6-methyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 101222582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).