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

C29H36N4O5 — CID 44586124

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide
SMILESCOc1ccccc1Oc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C29H36N4O5/c1-21(2)37-25-11-5-4-10-24(25)33-17-15-32(16-18-33)20-22(34)19-31-28(35)23-9-8-14-30-29(23)38-27-13-7-6-12-26(27)36-3/h4-14,21-22,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyPHWZBQRODOVJOV-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.58
Rot. Bonds11

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

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide (PubChem CID 44586124) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide
PubChem CID44586124
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide
SMILESCOc1ccccc1Oc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C29H36N4O5/c1-21(2)37-25-11-5-4-10-24(25)33-17-15-32(16-18-33)20-22(34)19-31-28(35)23-9-8-14-30-29(23)38-27-13-7-6-12-26(27)36-3/h4-14,21-22,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyPHWZBQRODOVJOV-UHFFFAOYSA-N
XLogP3.58
TPSA96.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methoxyphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide (CID 44586124) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide is COc1ccccc1Oc1ncccc1C(=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-methoxyphenoxy)pyridine-3-carboxamide?
The InChIKey is PHWZBQRODOVJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-21(2)37-25-11-5-4-10-24(25)33-17-15-32(16-18-33)20-22(34)19-31-28(35)23-9-8-14-30-29(23)38-27-13-7-6-12-26(27)36-3/h4-14,21-22,34H,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-methoxyphenoxy)pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxyphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 44586124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).