3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C23H37N5O2 — CID 25365297

IUPAC3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCN(CC)CC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C23H37N5O2/c1-3-25(4-2)19-23(30)28-13-7-8-20(18-28)10-11-22(29)27-16-14-26(15-17-27)21-9-5-6-12-24-21/h5-6,9,12,20H,3-4,7-8,10-11,13-19H2,1-2H3/t20-/m0/s1
InChIKeySITJRXGMSWMIKX-FQEVSTJZSA-N
MW415.58 g/mol
LogP2.09
Rot. Bonds8

About 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 25365297) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID25365297
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCN(CC)CC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C23H37N5O2/c1-3-25(4-2)19-23(30)28-13-7-8-20(18-28)10-11-22(29)27-16-14-26(15-17-27)21-9-5-6-12-24-21/h5-6,9,12,20H,3-4,7-8,10-11,13-19H2,1-2H3/t20-/m0/s1
InChIKeySITJRXGMSWMIKX-FQEVSTJZSA-N
XLogP2.09
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
3-[(3R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26408155
3-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25308182
3-[1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24817468
3-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24818863
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-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24817474
3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 45220072
3-[(3R)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 42291079
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-(imidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26396024

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 25365297) is 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is CCN(CC)CC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is SITJRXGMSWMIKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-3-25(4-2)19-23(30)28-13-7-8-20(18-28)10-11-22(29)27-16-14-26(15-17-27)21-9-5-6-12-24-21/h5-6,9,12,20H,3-4,7-8,10-11,13-19H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 415.58 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 25365297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).