(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone

C23H28ClN3O3 — CID 71096010

IUPAC(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(Cc2ccc(C3CCCN3C(=O)c3cc(Cl)c(O)cc3O)cc2)CC1
InChIInChI=1S/C23H28ClN3O3/c1-25-9-11-26(12-10-25)15-16-4-6-17(7-5-16)20-3-2-8-27(20)23(30)18-13-19(24)22(29)14-21(18)28/h4-7,13-14,20,28-29H,2-3,8-12,15H2,1H3
InChIKeyIEPOLTURRSDZQA-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.48
Rot. Bonds4

About (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone

(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 71096010) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
PubChem CID71096010
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(Cc2ccc(C3CCCN3C(=O)c3cc(Cl)c(O)cc3O)cc2)CC1
InChIInChI=1S/C23H28ClN3O3/c1-25-9-11-26(12-10-25)15-16-4-6-17(7-5-16)20-3-2-8-27(20)23(30)18-13-19(24)22(29)14-21(18)28/h4-7,13-14,20,28-29H,2-3,8-12,15H2,1H3
InChIKeyIEPOLTURRSDZQA-UHFFFAOYSA-N
XLogP3.48
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096098
[2-(4-bromophenyl)pyrrolidin-1-yl]-(5-chloro-2,4-dihydroxyphenyl)methanone
CID 71096055
(5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71095908
azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
CID 44590148
1-(3,5-dichlorobenzoyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55840725
ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143322527
(3-chloro-4-hydroxyphenyl)-[2-[4-[[2-[ethyl(propyl)amino]ethylamino]methyl]phenyl]pyrrolidin-1-yl]methanone
CID 143664711
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
4-[1-(2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 57440481
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 112806434
(4-chloro-2-methoxyphenyl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 131921576
(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766798

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone (CID 71096010) is (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone is CN1CCN(Cc2ccc(C3CCCN3C(=O)c3cc(Cl)c(O)cc3O)cc2)CC1.
What is the InChIKey of (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is IEPOLTURRSDZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-25-9-11-26(12-10-25)15-16-4-6-17(7-5-16)20-3-2-8-27(20)23(30)18-13-19(24)22(29)14-21(18)28/h4-7,13-14,20,28-29H,2-3,8-12,15H2,1H3.
What are the key properties of (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 429.95 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71096010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).