1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one

C26H32N6O — CID 42567239

IUPAC1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one
SMILESO=C(CC[C@@H]1CCCN(Cc2cccc3nccnc23)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H32N6O/c33-25(32-17-15-31(16-18-32)24-8-1-2-11-28-24)10-9-21-5-4-14-30(19-21)20-22-6-3-7-23-26(22)29-13-12-27-23/h1-3,6-8,11-13,21H,4-5,9-10,14-20H2/t21-/m0/s1
InChIKeyTUWBFEHIEOXSRD-NRFANRHFSA-N
MW444.58 g/mol
LogP3.37
Rot. Bonds6

About 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one

1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one (PubChem CID 42567239) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one
PubChem CID42567239
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one
SMILESO=C(CC[C@@H]1CCCN(Cc2cccc3nccnc23)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H32N6O/c33-25(32-17-15-31(16-18-32)24-8-1-2-11-28-24)10-9-21-5-4-14-30(19-21)20-22-6-3-7-23-26(22)29-13-12-27-23/h1-3,6-8,11-13,21H,4-5,9-10,14-20H2/t21-/m0/s1
InChIKeyTUWBFEHIEOXSRD-NRFANRHFSA-N
XLogP3.37
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one with MolForge

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Related Compounds

1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45222850
3-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 97283542
3-[1-(2-hydroxyethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72923350
3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 45217012
3-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 45210083
3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 29153719
3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 56715718
3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25365297
3-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25308182
3-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24818863
6-[(3R)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 29086450

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one (CID 42567239) is 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one is O=C(CC[C@@H]1CCCN(Cc2cccc3nccnc23)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one?
The InChIKey is TUWBFEHIEOXSRD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N6O/c33-25(32-17-15-31(16-18-32)24-8-1-2-11-28-24)10-9-21-5-4-14-30(19-21)20-22-6-3-7-23-26(22)29-13-12-27-23/h1-3,6-8,11-13,21H,4-5,9-10,14-20H2/t21-/m0/s1.
What are the key properties of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one?
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one has a molecular weight of 444.58 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one is sourced from PubChem (CID 42567239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).