(4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone

C31H39N5O — CID 125170264

IUPAC(4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(N3CCC(N[C@@H](c4ccncc4)c4ccccc4C)CC3)cc2)CC1
InChIInChI=1S/C31H39N5O/c1-3-34-20-22-36(23-21-34)31(37)26-8-10-28(11-9-26)35-18-14-27(15-19-35)33-30(25-12-16-32-17-13-25)29-7-5-4-6-24(29)2/h4-13,16-17,27,30,33H,3,14-15,18-23H2,1-2H3/t30-/m0/s1
InChIKeyWHTOLAPCADRDIE-PMERELPUSA-N
MW497.69 g/mol
LogP4.52
Rot. Bonds7

About (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone (PubChem CID 125170264) has the molecular formula C31H39N5O and a molecular weight of 497.69 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone
PubChem CID125170264
Molecular FormulaC31H39N5O
Molecular Weight497.69 g/mol
Exact Mass497.32
IUPAC Name(4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(N3CCC(N[C@@H](c4ccncc4)c4ccccc4C)CC3)cc2)CC1
InChIInChI=1S/C31H39N5O/c1-3-34-20-22-36(23-21-34)31(37)26-8-10-28(11-9-26)35-18-14-27(15-19-35)33-30(25-12-16-32-17-13-25)29-7-5-4-6-24(29)2/h4-13,16-17,27,30,33H,3,14-15,18-23H2,1-2H3/t30-/m0/s1
InChIKeyWHTOLAPCADRDIE-PMERELPUSA-N
XLogP4.52
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone (CID 125170264) is (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone is CCN1CCN(C(=O)c2ccc(N3CCC(N[C@@H](c4ccncc4)c4ccccc4C)CC3)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone?
The InChIKey is WHTOLAPCADRDIE-PMERELPUSA-N. The full InChI is InChI=1S/C31H39N5O/c1-3-34-20-22-36(23-21-34)31(37)26-8-10-28(11-9-26)35-18-14-27(15-19-35)33-30(25-12-16-32-17-13-25)29-7-5-4-6-24(29)2/h4-13,16-17,27,30,33H,3,14-15,18-23H2,1-2H3/t30-/m0/s1.
What are the key properties of (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone has a molecular weight of 497.69 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[4-[4-[[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]amino]piperidin-1-yl]phenyl]methanone is sourced from PubChem (CID 125170264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).