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

C29H36N4O4 — CID 44586174

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide
SMILESCc1ccccc1Oc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C29H36N4O4/c1-21(2)36-27-13-7-5-11-25(27)33-17-15-32(16-18-33)20-23(34)19-31-28(35)24-10-8-14-30-29(24)37-26-12-6-4-9-22(26)3/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyWBUDFVKRVSFSIK-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.88
Rot. Bonds10

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

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide (PubChem CID 44586174) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide
PubChem CID44586174
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide
SMILESCc1ccccc1Oc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C29H36N4O4/c1-21(2)36-27-13-7-5-11-25(27)33-17-15-32(16-18-33)20-23(34)19-31-28(35)24-10-8-14-30-29(24)37-26-12-6-4-9-22(26)3/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyWBUDFVKRVSFSIK-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide (CID 44586174) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide is Cc1ccccc1Oc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide?
The InChIKey is WBUDFVKRVSFSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-21(2)36-27-13-7-5-11-25(27)33-17-15-32(16-18-33)20-23(34)19-31-28(35)24-10-8-14-30-29(24)37-26-12-6-4-9-22(26)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-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 3.88, 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-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 44586174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).