N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide

C29H36N4O4 — CID 44586111

IUPACN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C29H36N4O4/c1-21(2)22-10-12-24(13-11-22)37-29-25(7-6-14-30-29)28(35)31-19-23(34)20-32-15-17-33(18-16-32)26-8-4-5-9-27(26)36-3/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyRRLXSIFLLHLJCG-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.92
Rot. Bonds10

About N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide (PubChem CID 44586111) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
PubChem CID44586111
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C29H36N4O4/c1-21(2)22-10-12-24(13-11-22)37-29-25(7-6-14-30-29)28(35)31-19-23(34)20-32-15-17-33(18-16-32)26-8-4-5-9-27(26)36-3/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyRRLXSIFLLHLJCG-UHFFFAOYSA-N
XLogP3.92
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide (CID 44586111) is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide?
The InChIKey is RRLXSIFLLHLJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-21(2)22-10-12-24(13-11-22)37-29-25(7-6-14-30-29)28(35)31-19-23(34)20-32-15-17-33(18-16-32)26-8-4-5-9-27(26)36-3/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35).
What are the key properties of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 44586111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).