propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride

C40H52Cl2N6O4 — CID 67322841

IUPACpropan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(Cc3ccccc3)c2)CC1.CC(C)OC(=O)c1cccnc1N1CCNCC1.Cl.Cl
InChIInChI=1S/C27H31N3O2.C13H19N3O2.2ClH/c1-21(2)32-27(31)25-12-7-13-28-26(25)30-16-14-29(15-17-30)20-24-11-6-10-23(19-24)18-22-8-4-3-5-9-22;1-10(2)18-13(17)11-4-3-5-15-12(11)16-8-6-14-7-9-16;;/h3-13,19,21H,14-18,20H2,1-2H3;3-5,10,14H,6-9H2,1-2H3;2*1H
InChIKeyOGCIEIFOMZADDG-UHFFFAOYSA-N
MW751.80 g/mol
LogP6.46
Rot. Bonds10

About propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride

propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride (PubChem CID 67322841) has the molecular formula C40H52Cl2N6O4 and a molecular weight of 751.80 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
PubChem CID67322841
Molecular FormulaC40H52Cl2N6O4
Molecular Weight751.80 g/mol
Exact Mass750.34
IUPAC Namepropan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(Cc3ccccc3)c2)CC1.CC(C)OC(=O)c1cccnc1N1CCNCC1.Cl.Cl
InChIInChI=1S/C27H31N3O2.C13H19N3O2.2ClH/c1-21(2)32-27(31)25-12-7-13-28-26(25)30-16-14-29(15-17-30)20-24-11-6-10-23(19-24)18-22-8-4-3-5-9-22;1-10(2)18-13(17)11-4-3-5-15-12(11)16-8-6-14-7-9-16;;/h3-13,19,21H,14-18,20H2,1-2H3;3-5,10,14H,6-9H2,1-2H3;2*1H
InChIKeyOGCIEIFOMZADDG-UHFFFAOYSA-N
XLogP6.46
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride?
The IUPAC name of propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride (CID 67322841) is propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride is CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(Cc3ccccc3)c2)CC1.CC(C)OC(=O)c1cccnc1N1CCNCC1.Cl.Cl.
What is the InChIKey of propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride?
The InChIKey is OGCIEIFOMZADDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2.C13H19N3O2.2ClH/c1-21(2)32-27(31)25-12-7-13-28-26(25)30-16-14-29(15-17-30)20-24-11-6-10-23(19-24)18-22-8-4-3-5-9-22;1-10(2)18-13(17)11-4-3-5-15-12(11)16-8-6-14-7-9-16;;/h3-13,19,21H,14-18,20H2,1-2H3;3-5,10,14H,6-9H2,1-2H3;2*1H.
What are the key properties of propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride?
propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride has a molecular weight of 751.80 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 67322841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).