5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride

C29H36Cl3N3O2 — CID 160515621

IUPAC5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride
SMILESCCCn1c(-c2ccccc2)cc(C(=O)CCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIInChI=1S/C29H35Cl2N3O2.ClH/c1-3-14-34-21(2)24(19-27(34)22-8-5-4-6-9-22)28(36)13-12-23(35)20-32-15-17-33(18-16-32)26-11-7-10-25(30)29(26)31;/h4-11,19,23,35H,3,12-18,20H2,1-2H3;1H
InChIKeyPWZGKFUNFXAFJL-UHFFFAOYSA-N
MW564.99 g/mol
LogP6.75
Rot. Bonds10

About 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride

5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride (PubChem CID 160515621) has the molecular formula C29H36Cl3N3O2 and a molecular weight of 564.99 g/mol. Its IUPAC name is 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride
PubChem CID160515621
Molecular FormulaC29H36Cl3N3O2
Molecular Weight564.99 g/mol
Exact Mass563.19
IUPAC Name5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride
SMILESCCCn1c(-c2ccccc2)cc(C(=O)CCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIInChI=1S/C29H35Cl2N3O2.ClH/c1-3-14-34-21(2)24(19-27(34)22-8-5-4-6-9-22)28(36)13-12-23(35)20-32-15-17-33(18-16-32)26-11-7-10-25(30)29(26)31;/h4-11,19,23,35H,3,12-18,20H2,1-2H3;1H
InChIKeyPWZGKFUNFXAFJL-UHFFFAOYSA-N
XLogP6.75
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.99
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one
CID 58358828
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-propyl-5-pyridin-4-ylpyrrole-3-carboxamide
CID 58358820
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propyl-5-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 45278565
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride
CID 45279857
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
CID 54579231
5-(4-chlorophenyl)-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1,2-dimethylpyrrole-3-carboxamide
CID 45279763
1-amino-3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propan-2-ol
CID 58358793
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide;hydrochloride
CID 45279569
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
CID 45278883
N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride
CID 67319410
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 45278886
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
CID 43538753

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride?
The IUPAC name of 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride (CID 160515621) is 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride.
What is the SMILES notation for 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride?
The canonical SMILES for 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride is CCCn1c(-c2ccccc2)cc(C(=O)CCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.
What is the InChIKey of 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride?
The InChIKey is PWZGKFUNFXAFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O2.ClH/c1-3-14-34-21(2)24(19-27(34)22-8-5-4-6-9-22)28(36)13-12-23(35)20-32-15-17-33(18-16-32)26-11-7-10-25(30)29(26)31;/h4-11,19,23,35H,3,12-18,20H2,1-2H3;1H.
What are the key properties of 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride?
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride has a molecular weight of 564.99 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxy-1-(2-methyl-5-phenyl-1-propylpyrrol-3-yl)pentan-1-one;hydrochloride is sourced from PubChem (CID 160515621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).