7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol

C27H29ClN4O2 — CID 157165811

IUPAC7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol
SMILESCc1cc(CN2CC(C)N(Cc3cc(Cl)c4cccnc4c3O)CC2C)c(O)c2ncccc12
InChIInChI=1S/C27H29ClN4O2/c1-16-10-19(26(33)24-21(16)6-4-8-29-24)14-31-12-18(3)32(13-17(31)2)15-20-11-23(28)22-7-5-9-30-25(22)27(20)34/h4-11,17-18,33-34H,12-15H2,1-3H3
InChIKeyIUMHQWYEQRDDOM-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.25
Rot. Bonds4

About 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol

7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol (PubChem CID 157165811) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol.

Molecular Properties

Compound Name7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol
PubChem CID157165811
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol
SMILESCc1cc(CN2CC(C)N(Cc3cc(Cl)c4cccnc4c3O)CC2C)c(O)c2ncccc12
InChIInChI=1S/C27H29ClN4O2/c1-16-10-19(26(33)24-21(16)6-4-8-29-24)14-31-12-18(3)32(13-17(31)2)15-20-11-23(28)22-7-5-9-30-25(22)27(20)34/h4-11,17-18,33-34H,12-15H2,1-3H3
InChIKeyIUMHQWYEQRDDOM-UHFFFAOYSA-N
XLogP5.25
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol with MolForge

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Related Compounds

5-chloro-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 716609
5-methyl-7-(piperidin-1-ylmethyl)quinolin-8-ol
CID 23765907
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
5-chloro-7-(chloromethyl)quinolin-8-ol
CID 4702114
5,7-dimethylquinolin-8-ol
CID 118341298
N-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 91667484
5,7-dichloroquinolin-8-ol;nickel
CID 175096460
5-chloro-7-[[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]quinolin-8-ol
CID 6957537
1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea
CID 91667442
2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 78333510
7-fluoro-5-methylquinolin-8-ol
CID 59613713
(5-chloro-8-hydroxyquinolin-7-yl)-trimethylazanium
CID 87200187

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol?
The IUPAC name of 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol (CID 157165811) is 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol.
What is the SMILES notation for 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol?
The canonical SMILES for 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol is Cc1cc(CN2CC(C)N(Cc3cc(Cl)c4cccnc4c3O)CC2C)c(O)c2ncccc12.
What is the InChIKey of 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol?
The InChIKey is IUMHQWYEQRDDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-16-10-19(26(33)24-21(16)6-4-8-29-24)14-31-12-18(3)32(13-17(31)2)15-20-11-23(28)22-7-5-9-30-25(22)27(20)34/h4-11,17-18,33-34H,12-15H2,1-3H3.
What are the key properties of 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol?
7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol has a molecular weight of 477.01 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol is sourced from PubChem (CID 157165811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).