2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)

C27H36N4O9 — CID 168967464

IUPAC2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(CN(C(CCC(=O)O)C(=O)O)C1)C2O.c1ccncc1.c1ccncc1
InChIInChI=1S/C17H26N2O9.2C5H5N/c1-18-6-16(14(25)27-2)8-19(10(12(22)23)4-5-11(20)21)9-17(7-18,13(16)24)15(26)28-3;2*1-2-4-6-5-3-1/h10,13,24H,4-9H2,1-3H3,(H,20,21)(H,22,23);2*1-5H
InChIKeyMYINTBIFLXJNBL-UHFFFAOYSA-N
MW560.60 g/mol
LogP0.41
Rot. Bonds7

About 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)

2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine) (PubChem CID 168967464) has the molecular formula C27H36N4O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine).

Molecular Properties

Compound Name2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)
PubChem CID168967464
Molecular FormulaC27H36N4O9
Molecular Weight560.60 g/mol
Exact Mass560.25
IUPAC Name2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(CN(C(CCC(=O)O)C(=O)O)C1)C2O.c1ccncc1.c1ccncc1
InChIInChI=1S/C17H26N2O9.2C5H5N/c1-18-6-16(14(25)27-2)8-19(10(12(22)23)4-5-11(20)21)9-17(7-18,13(16)24)15(26)28-3;2*1-2-4-6-5-3-1/h10,13,24H,4-9H2,1-3H3,(H,20,21)(H,22,23);2*1-5H
InChIKeyMYINTBIFLXJNBL-UHFFFAOYSA-N
XLogP0.41
TPSA179.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)?
The IUPAC name of 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine) (CID 168967464) is 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine).
What is the SMILES notation for 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)?
The canonical SMILES for 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine) is COC(=O)C12CN(C)CC(C(=O)OC)(CN(C(CCC(=O)O)C(=O)O)C1)C2O.c1ccncc1.c1ccncc1.
What is the InChIKey of 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)?
The InChIKey is MYINTBIFLXJNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O9.2C5H5N/c1-18-6-16(14(25)27-2)8-19(10(12(22)23)4-5-11(20)21)9-17(7-18,13(16)24)15(26)28-3;2*1-2-4-6-5-3-1/h10,13,24H,4-9H2,1-3H3,(H,20,21)(H,22,23);2*1-5H.
What are the key properties of 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine)?
2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine) has a molecular weight of 560.60 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]pentanedioic acid;bis(pyridine) is sourced from PubChem (CID 168967464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).