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

C28H32N4O4 — CID 46869623

IUPAC2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCc1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C28H32N4O4/c1-21-10-12-23(13-11-21)36-27-24(9-6-14-29-27)26(33)30-25(20-35-19-22-7-4-3-5-8-22)28(34)32-17-15-31(2)16-18-32/h3-14,25H,15-20H2,1-2H3,(H,30,33)/t25-/m1/s1
InChIKeyQNOFLVHYIOBAQN-RUZDIDTESA-N
MW488.59 g/mol
LogP3.27
Rot. Bonds9

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

2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 46869623) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
PubChem CID46869623
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCc1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C28H32N4O4/c1-21-10-12-23(13-11-21)36-27-24(9-6-14-29-27)26(33)30-25(20-35-19-22-7-4-3-5-8-22)28(34)32-17-15-31(2)16-18-32/h3-14,25H,15-20H2,1-2H3,(H,30,33)/t25-/m1/s1
InChIKeyQNOFLVHYIOBAQN-RUZDIDTESA-N
XLogP3.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 46869623) is 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is Cc1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is QNOFLVHYIOBAQN-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N4O4/c1-21-10-12-23(13-11-21)36-27-24(9-6-14-29-27)26(33)30-25(20-35-19-22-7-4-3-5-8-22)28(34)32-17-15-31(2)16-18-32/h3-14,25H,15-20H2,1-2H3,(H,30,33)/t25-/m1/s1.
What are the key properties of 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46869623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).