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

C28H35N5O4 — CID 44586087

IUPAC2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C28H35N5O4/c1-31(2)21-8-6-9-23(18-21)37-28-24(10-7-13-29-28)27(35)30-19-22(34)20-32-14-16-33(17-15-32)25-11-4-5-12-26(25)36-3/h4-13,18,22,34H,14-17,19-20H2,1-3H3,(H,30,35)
InChIKeyYJNUMJAVTNULJQ-UHFFFAOYSA-N
MW505.62 g/mol
LogP2.86
Rot. Bonds10

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

2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586087) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586087
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C28H35N5O4/c1-31(2)21-8-6-9-23(18-21)37-28-24(10-7-13-29-28)27(35)30-19-22(34)20-32-14-16-33(17-15-32)25-11-4-5-12-26(25)36-3/h4-13,18,22,34H,14-17,19-20H2,1-3H3,(H,30,35)
InChIKeyYJNUMJAVTNULJQ-UHFFFAOYSA-N
XLogP2.86
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586087) is 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1.
What is the InChIKey of 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is YJNUMJAVTNULJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-31(2)21-8-6-9-23(18-21)37-28-24(10-7-13-29-28)27(35)30-19-22(34)20-32-14-16-33(17-15-32)25-11-4-5-12-26(25)36-3/h4-13,18,22,34H,14-17,19-20H2,1-3H3,(H,30,35).
What are the key properties of 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).