4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

C25H28ClN5O3 — CID 25191769

IUPAC4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H28ClN5O3/c1-30-11-13-31(14-12-30)20-7-5-19(6-8-20)29-25(34)23-21(9-10-27-24(23)33)28-16-22(32)17-3-2-4-18(26)15-17/h2-10,15,22,32H,11-14,16H2,1H3,(H,29,34)(H2,27,28,33)/t22-/m1/s1
InChIKeyTUKPPSIVXDZORW-JOCHJYFZSA-N
MW481.98 g/mol
LogP3.18
Rot. Bonds7

About 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 25191769) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID25191769
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H28ClN5O3/c1-30-11-13-31(14-12-30)20-7-5-19(6-8-20)29-25(34)23-21(9-10-27-24(23)33)28-16-22(32)17-3-2-4-18(26)15-17/h2-10,15,22,32H,11-14,16H2,1H3,(H,29,34)(H2,27,28,33)/t22-/m1/s1
InChIKeyTUKPPSIVXDZORW-JOCHJYFZSA-N
XLogP3.18
TPSA100.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 25191769) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is TUKPPSIVXDZORW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-30-11-13-31(14-12-30)20-7-5-19(6-8-20)29-25(34)23-21(9-10-27-24(23)33)28-16-22(32)17-3-2-4-18(26)15-17/h2-10,15,22,32H,11-14,16H2,1H3,(H,29,34)(H2,27,28,33)/t22-/m1/s1.
What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 25191769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).