2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C28H31ClN4O4 — CID 46869372

IUPAC2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)c(Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C28H31ClN4O4/c1-20-8-13-24(27(30-20)37-23-11-9-22(29)10-12-23)26(34)31-25(19-36-18-21-6-4-3-5-7-21)28(35)33-16-14-32(2)15-17-33/h3-13,25H,14-19H2,1-2H3,(H,31,34)/t25-/m1/s1
InChIKeyPPQHJJHSMFMAHE-RUZDIDTESA-N
MW523.03 g/mol
LogP3.92
Rot. Bonds9

About 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 46869372) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
PubChem CID46869372
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC Name2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)c(Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C28H31ClN4O4/c1-20-8-13-24(27(30-20)37-23-11-9-22(29)10-12-23)26(34)31-25(19-36-18-21-6-4-3-5-7-21)28(35)33-16-14-32(2)15-17-33/h3-13,25H,14-19H2,1-2H3,(H,31,34)/t25-/m1/s1
InChIKeyPPQHJJHSMFMAHE-RUZDIDTESA-N
XLogP3.92
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 46869372) is 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is Cc1ccc(C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)c(Oc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is PPQHJJHSMFMAHE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-20-8-13-24(27(30-20)37-23-11-9-22(29)10-12-23)26(34)31-25(19-36-18-21-6-4-3-5-7-21)28(35)33-16-14-32(2)15-17-33/h3-13,25H,14-19H2,1-2H3,(H,31,34)/t25-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 523.03 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-6-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46869372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).