2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H34ClN5O3 — CID 124989837

IUPAC2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C25H34ClN5O3/c1-20-15-27-31(16-20)17-24(33)30-8-4-7-25(18-30,19-34-22-6-3-5-21(26)13-22)14-23(32)29-11-9-28(2)10-12-29/h3,5-6,13,15-16H,4,7-12,14,17-19H2,1-2H3/t25-/m1/s1
InChIKeyOXFRWKQPNSUSOQ-RUZDIDTESA-N
MW488.03 g/mol
LogP2.70
Rot. Bonds7

About 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124989837) has the molecular formula C25H34ClN5O3 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID124989837
Molecular FormulaC25H34ClN5O3
Molecular Weight488.03 g/mol
Exact Mass487.24
IUPAC Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C25H34ClN5O3/c1-20-15-27-31(16-20)17-24(33)30-8-4-7-25(18-30,19-34-22-6-3-5-21(26)13-22)14-23(32)29-11-9-28(2)10-12-29/h3,5-6,13,15-16H,4,7-12,14,17-19H2,1-2H3/t25-/m1/s1
InChIKeyOXFRWKQPNSUSOQ-RUZDIDTESA-N
XLogP2.70
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 125025371
N-[2-[3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110078047
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 125012189
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124947561
1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124943915
2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078054
2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078070
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124959548
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000730
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124986359

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 124989837) is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cnn(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c1.
What is the InChIKey of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OXFRWKQPNSUSOQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H34ClN5O3/c1-20-15-27-31(16-20)17-24(33)30-8-4-7-25(18-30,19-34-22-6-3-5-21(26)13-22)14-23(32)29-11-9-28(2)10-12-29/h3,5-6,13,15-16H,4,7-12,14,17-19H2,1-2H3/t25-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 488.03 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124989837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).