4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide

C23H27ClN4O3 — CID 144821918

IUPAC4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
SMILESCN(Cc1ccc(=O)[nH]c1)C(=O)c1ccc(CCNCC(O)C2=CC=C(Cl)NC2)cc1
InChIInChI=1S/C23H27ClN4O3/c1-28(15-17-4-9-22(30)27-12-17)23(31)18-5-2-16(3-6-18)10-11-25-14-20(29)19-7-8-21(24)26-13-19/h2-9,12,20,25-26,29H,10-11,13-15H2,1H3,(H,27,30)
InChIKeyDZPMACOKWSSRHW-UHFFFAOYSA-N
MW442.95 g/mol
LogP1.75
Rot. Bonds9

About 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide

4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide (PubChem CID 144821918) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
PubChem CID144821918
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
SMILESCN(Cc1ccc(=O)[nH]c1)C(=O)c1ccc(CCNCC(O)C2=CC=C(Cl)NC2)cc1
InChIInChI=1S/C23H27ClN4O3/c1-28(15-17-4-9-22(30)27-12-17)23(31)18-5-2-16(3-6-18)10-11-25-14-20(29)19-7-8-21(24)26-13-19/h2-9,12,20,25-26,29H,10-11,13-15H2,1H3,(H,27,30)
InChIKeyDZPMACOKWSSRHW-UHFFFAOYSA-N
XLogP1.75
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide?
The IUPAC name of 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide (CID 144821918) is 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide?
The canonical SMILES for 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide is CN(Cc1ccc(=O)[nH]c1)C(=O)c1ccc(CCNCC(O)C2=CC=C(Cl)NC2)cc1.
What is the InChIKey of 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide?
The InChIKey is DZPMACOKWSSRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-28(15-17-4-9-22(30)27-12-17)23(31)18-5-2-16(3-6-18)10-11-25-14-20(29)19-7-8-21(24)26-13-19/h2-9,12,20,25-26,29H,10-11,13-15H2,1H3,(H,27,30).
What are the key properties of 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide?
4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide has a molecular weight of 442.95 g/mol, XLogP of 1.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(6-chloro-1,2-dihydropyridin-3-yl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide is sourced from PubChem (CID 144821918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).