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

C29H36N4O4 — CID 20646995

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
SMILESCc1ccc(Oc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC(C)C)CC2)cc1
InChIInChI=1S/C29H36N4O4/c1-21(2)36-27-9-5-4-8-26(27)33-17-15-32(16-18-33)20-23(34)19-31-28(35)25-7-6-14-30-29(25)37-24-12-10-22(3)11-13-24/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyIVNUKWQMKLKFEF-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-(4-methylphenoxy)pyridine-3-carboxamide

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide (PubChem CID 20646995) 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-(4-methylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
PubChem CID20646995
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-(4-methylphenoxy)pyridine-3-carboxamide
SMILESCc1ccc(Oc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC(C)C)CC2)cc1
InChIInChI=1S/C29H36N4O4/c1-21(2)36-27-9-5-4-8-26(27)33-17-15-32(16-18-33)20-23(34)19-31-28(35)25-7-6-14-30-29(25)37-24-12-10-22(3)11-13-24/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyIVNUKWQMKLKFEF-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-(4-methylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide (CID 20646995) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide is Cc1ccc(Oc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC(C)C)CC2)cc1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide?
The InChIKey is IVNUKWQMKLKFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-21(2)36-27-9-5-4-8-26(27)33-17-15-32(16-18-33)20-23(34)19-31-28(35)25-7-6-14-30-29(25)37-24-12-10-22(3)11-13-24/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-(4-methylphenoxy)pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-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-(4-methylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 20646995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).