2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol

C24H30ClN3O — CID 91336365

IUPAC2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol
SMILESCc1cc(CCCN2CCN(C)CC2)cc2cn(Cc3ccc(Cl)cc3)c(O)c12
InChIInChI=1S/C24H30ClN3O/c1-18-14-20(4-3-9-27-12-10-26(2)11-13-27)15-21-17-28(24(29)23(18)21)16-19-5-7-22(25)8-6-19/h5-8,14-15,17,29H,3-4,9-13,16H2,1-2H3
InChIKeyFYGBTMQYBVOANN-UHFFFAOYSA-N
MW411.98 g/mol
LogP4.54
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol

2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol (PubChem CID 91336365) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol
PubChem CID91336365
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol
SMILESCc1cc(CCCN2CCN(C)CC2)cc2cn(Cc3ccc(Cl)cc3)c(O)c12
InChIInChI=1S/C24H30ClN3O/c1-18-14-20(4-3-9-27-12-10-26(2)11-13-27)15-21-17-28(24(29)23(18)21)16-19-5-7-22(25)8-6-19/h5-8,14-15,17,29H,3-4,9-13,16H2,1-2H3
InChIKeyFYGBTMQYBVOANN-UHFFFAOYSA-N
XLogP4.54
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl]-7-methyl-5-(4-methylpiperazin-1-yl)isoindol-1-ol
CID 90840924
1-[3-(3,4-difluoro-5-methylphenyl)propyl]-4-methylpiperazine
CID 170863010
7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91025235
4-[3-(4-methylpiperazin-1-yl)propyl]-2,6-di(propan-2-yl)phenol
CID 170862664
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358
1-[2-(4-fluoro-3-methylphenyl)ethyl]-4-methylpiperazine
CID 136575376
7-methyl-5-[(1-methylpiperidin-4-yl)methoxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90928115
1-[3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863506
1-ethyl-5-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170863995
4-methyl-N-(4-methylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]aniline
CID 170864082
1-methyl-4-[3-(3-methyl-4-propoxyphenyl)propyl]piperazine
CID 170863858
7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol
CID 90959309

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol (CID 91336365) is 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol is Cc1cc(CCCN2CCN(C)CC2)cc2cn(Cc3ccc(Cl)cc3)c(O)c12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol?
The InChIKey is FYGBTMQYBVOANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-18-14-20(4-3-9-27-12-10-26(2)11-13-27)15-21-17-28(24(29)23(18)21)16-19-5-7-22(25)8-6-19/h5-8,14-15,17,29H,3-4,9-13,16H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol?
2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol has a molecular weight of 411.98 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-7-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]isoindol-1-ol is sourced from PubChem (CID 91336365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).