(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one

C29H39N3O3 — CID 124966274

IUPAC(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1)c1ccccc1
InChIInChI=1S/C29H39N3O3/c1-3-26(24-11-6-4-7-12-24)28(34)32-16-10-15-29(22-32,23-35-25-13-8-5-9-14-25)21-27(33)31-19-17-30(2)18-20-31/h4-9,11-14,26H,3,10,15-23H2,1-2H3/t26-,29-/m0/s1
InChIKeyIKQZVXAKOFSGON-WNJJXGMVSA-N
MW477.65 g/mol
LogP4.03
Rot. Bonds8

About (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one

(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 124966274) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
PubChem CID124966274
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1)c1ccccc1
InChIInChI=1S/C29H39N3O3/c1-3-26(24-11-6-4-7-12-24)28(34)32-16-10-15-29(22-32,23-35-25-13-8-5-9-14-25)21-27(33)31-19-17-30(2)18-20-31/h4-9,11-14,26H,3,10,15-23H2,1-2H3/t26-,29-/m0/s1
InChIKeyIKQZVXAKOFSGON-WNJJXGMVSA-N
XLogP4.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(3R)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010577
(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010579
(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125015134
(2R)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124962429
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125017426
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081518
3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527
2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081524

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one (CID 124966274) is (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1)c1ccccc1.
What is the InChIKey of (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is IKQZVXAKOFSGON-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-3-26(24-11-6-4-7-12-24)28(34)32-16-10-15-29(22-32,23-35-25-13-8-5-9-14-25)21-27(33)31-19-17-30(2)18-20-31/h4-9,11-14,26H,3,10,15-23H2,1-2H3/t26-,29-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 477.65 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 124966274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).