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

C31H40N4O4 — CID 139537287

IUPAC5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C
InChIInChI=1S/C31H40N4O4/c1-22-26(6-3-8-28(22)34-31(38)29-11-10-24(21-33-29)20-32-14-18-36)27-7-4-9-30(23(27)2)39-19-5-15-35-16-12-25(37)13-17-35/h3-4,6-11,21,25,32,36-37H,5,12-20H2,1-2H3,(H,34,38)
InChIKeyATYLXPWCZJLMSD-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.93
Rot. Bonds12

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

5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 139537287) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID139537287
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C
InChIInChI=1S/C31H40N4O4/c1-22-26(6-3-8-28(22)34-31(38)29-11-10-24(21-33-29)20-32-14-18-36)27-7-4-9-30(23(27)2)39-19-5-15-35-16-12-25(37)13-17-35/h3-4,6-11,21,25,32,36-37H,5,12-20H2,1-2H3,(H,34,38)
InChIKeyATYLXPWCZJLMSD-UHFFFAOYSA-N
XLogP3.93
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 139537287) is 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.
What is the InChIKey of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is ATYLXPWCZJLMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-22-26(6-3-8-28(22)34-31(38)29-11-10-24(21-33-29)20-32-14-18-36)27-7-4-9-30(23(27)2)39-19-5-15-35-16-12-25(37)13-17-35/h3-4,6-11,21,25,32,36-37H,5,12-20H2,1-2H3,(H,34,38).
What are the key properties of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 3.93, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139537287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).