(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone

C21H24ClN3O3 — CID 130414754

IUPAC(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCOc1cc(O)c(Cl)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1
InChIInChI=1S/C21H24ClN3O3/c1-23-5-7-24(8-6-23)16-4-3-14-12-25(13-15(14)9-16)21(27)17-10-18(22)19(26)11-20(17)28-2/h3-4,9-11,26H,5-8,12-13H2,1-2H3
InChIKeyQTENKMXJXRQSRC-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.96
Rot. Bonds3

About (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone

(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 130414754) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID130414754
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCOc1cc(O)c(Cl)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1
InChIInChI=1S/C21H24ClN3O3/c1-23-5-7-24(8-6-23)16-4-3-14-12-25(13-15(14)9-16)21(27)17-10-18(22)19(26)11-20(17)28-2/h3-4,9-11,26H,5-8,12-13H2,1-2H3
InChIKeyQTENKMXJXRQSRC-UHFFFAOYSA-N
XLogP2.96
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 113077108
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
CID 124926588
ethane;(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone
CID 176552286
(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 143655111
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 142506397
(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 91800553

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 130414754) is (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone is COc1cc(O)c(Cl)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1.
What is the InChIKey of (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is QTENKMXJXRQSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-23-5-7-24(8-6-23)16-4-3-14-12-25(13-15(14)9-16)21(27)17-10-18(22)19(26)11-20(17)28-2/h3-4,9-11,26H,5-8,12-13H2,1-2H3.
What are the key properties of (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 401.89 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 130414754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).