1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone

C18H26N4O3 — CID 95827555

IUPAC1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C)[C@H](C(=O)N2CCC(O)(c3cccnc3)CC2)C1
InChIInChI=1S/C18H26N4O3/c1-14(23)22-11-10-20(2)16(13-22)17(24)21-8-5-18(25,6-9-21)15-4-3-7-19-12-15/h3-4,7,12,16,25H,5-6,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyBALOXYQFSVZCAN-INIZCTEOSA-N
MW346.43 g/mol
LogP0.05
Rot. Bonds2

About 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone

1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone (PubChem CID 95827555) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone
PubChem CID95827555
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C)[C@H](C(=O)N2CCC(O)(c3cccnc3)CC2)C1
InChIInChI=1S/C18H26N4O3/c1-14(23)22-11-10-20(2)16(13-22)17(24)21-8-5-18(25,6-9-21)15-4-3-7-19-12-15/h3-4,7,12,16,25H,5-6,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyBALOXYQFSVZCAN-INIZCTEOSA-N
XLogP0.05
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone (CID 95827555) is 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(C)[C@H](C(=O)N2CCC(O)(c3cccnc3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone?
The InChIKey is BALOXYQFSVZCAN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-14(23)22-11-10-20(2)16(13-22)17(24)21-8-5-18(25,6-9-21)15-4-3-7-19-12-15/h3-4,7,12,16,25H,5-6,8-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone?
1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-hydroxy-4-pyridin-3-ylpiperidine-1-carbonyl)-4-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 95827555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).