(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one

C19H30N4O — CID 129094175

IUPAC(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](CC1CCN(C)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H30N4O/c1-16(15-17-5-9-21(2)10-6-17)19(24)23-13-11-22(12-14-23)18-3-7-20-8-4-18/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/t16-/m0/s1
InChIKeyHHPAVYDJRAYPHJ-INIZCTEOSA-N
MW330.48 g/mol
LogP2.10
Rot. Bonds4

About (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one

(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 129094175) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID129094175
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](CC1CCN(C)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H30N4O/c1-16(15-17-5-9-21(2)10-6-17)19(24)23-13-11-22(12-14-23)18-3-7-20-8-4-18/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/t16-/m0/s1
InChIKeyHHPAVYDJRAYPHJ-INIZCTEOSA-N
XLogP2.10
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid
CID 139347387
(2S)-2-amino-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 129072550
1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one
CID 129086287
1-[2-(1-methylpiperidin-4-yl)ethyl]-4-pyridin-4-ylpiperazine
CID 143388333
benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate
CID 140783806
[1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-piperidin-4-ylacetate;hydrochloride
CID 67706422
2-methyl-4-(1-pyridin-4-ylpiperidin-4-yl)butanamide
CID 140553160
3-cyclopentyl-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 136525753
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
N-[2-(4-methylpiperidin-1-yl)propyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 60597960
2-(1-methylpyrrolidin-3-yl)-2-pyridin-4-ylacetic acid
CID 83822398
2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride
CID 174366852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one (CID 129094175) is (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one is C[C@@H](CC1CCN(C)CC1)C(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is HHPAVYDJRAYPHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N4O/c1-16(15-17-5-9-21(2)10-6-17)19(24)23-13-11-22(12-14-23)18-3-7-20-8-4-18/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 330.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 129094175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).