1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride

C29H34Cl3N5O2 — CID 68908997

IUPAC1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride
SMILESCc1cc(N2CCN(Cc3cccc4cccnc34)CC2=O)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.Cl
InChIInChI=1S/C29H32ClN5O2.2ClH/c1-20(2)19-37-26-10-9-25(30)15-24(26)17-35-21(3)14-27(32-35)34-13-12-33(18-28(34)36)16-23-7-4-6-22-8-5-11-31-29(22)23;;/h4-11,14-15,20H,12-13,16-19H2,1-3H3;2*1H
InChIKeyFOXDAKLZEZWISY-UHFFFAOYSA-N
MW590.98 g/mol
LogP6.17
Rot. Bonds8

About 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride

1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride (PubChem CID 68908997) has the molecular formula C29H34Cl3N5O2 and a molecular weight of 590.98 g/mol. Its IUPAC name is 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride
PubChem CID68908997
Molecular FormulaC29H34Cl3N5O2
Molecular Weight590.98 g/mol
Exact Mass589.18
IUPAC Name1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride
SMILESCc1cc(N2CCN(Cc3cccc4cccnc34)CC2=O)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.Cl
InChIInChI=1S/C29H32ClN5O2.2ClH/c1-20(2)19-37-26-10-9-25(30)15-24(26)17-35-21(3)14-27(32-35)34-13-12-33(18-28(34)36)16-23-7-4-6-22-8-5-11-31-29(22)23;;/h4-11,14-15,20H,12-13,16-19H2,1-3H3;2*1H
InChIKeyFOXDAKLZEZWISY-UHFFFAOYSA-N
XLogP6.17
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
CID 68910714
1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
CID 158920307
1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
CID 87619088
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
8-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline
CID 60982843
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 44568757
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride
CID 86634598
[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride
CID 68912235
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42189525
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride?
The IUPAC name of 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride (CID 68908997) is 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride.
What is the SMILES notation for 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride?
The canonical SMILES for 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride is Cc1cc(N2CCN(Cc3cccc4cccnc34)CC2=O)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.Cl.
What is the InChIKey of 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride?
The InChIKey is FOXDAKLZEZWISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2.2ClH/c1-20(2)19-37-26-10-9-25(30)15-24(26)17-35-21(3)14-27(32-35)34-13-12-33(18-28(34)36)16-23-7-4-6-22-8-5-11-31-29(22)23;;/h4-11,14-15,20H,12-13,16-19H2,1-3H3;2*1H.
What are the key properties of 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride?
1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride has a molecular weight of 590.98 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride is sourced from PubChem (CID 68908997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).