5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

C29H33N3O4 — CID 139537239

IUPAC5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C
InChIInChI=1S/C29H33N3O4/c1-20-24(6-3-8-26(20)31-29(35)27-11-10-22(19-33)18-30-27)25-7-4-9-28(21(25)2)36-17-5-14-32-15-12-23(34)13-16-32/h3-4,6-11,18-19,23,34H,5,12-17H2,1-2H3,(H,31,35)
InChIKeyZFJYRVGNYVDMTN-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.66
Rot. Bonds9

About 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 139537239) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID139537239
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C
InChIInChI=1S/C29H33N3O4/c1-20-24(6-3-8-26(20)31-29(35)27-11-10-22(19-33)18-30-27)25-7-4-9-28(21(25)2)36-17-5-14-32-15-12-23(34)13-16-32/h3-4,6-11,18-19,23,34H,5,12-17H2,1-2H3,(H,31,35)
InChIKeyZFJYRVGNYVDMTN-UHFFFAOYSA-N
XLogP4.66
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 139537239) is 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.
What is the InChIKey of 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is ZFJYRVGNYVDMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20-24(6-3-8-26(20)31-29(35)27-11-10-22(19-33)18-30-27)25-7-4-9-28(21(25)2)36-17-5-14-32-15-12-23(34)13-16-32/h3-4,6-11,18-19,23,34H,5,12-17H2,1-2H3,(H,31,35).
What are the key properties of 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139537239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).