7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol

C22H25N3OS — CID 1106071

IUPAC7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol
SMILESCN1CCN(Cc2cc(CSc3ccccc3)c3cccnc3c2O)CC1
InChIInChI=1S/C22H25N3OS/c1-24-10-12-25(13-11-24)15-17-14-18(16-27-19-6-3-2-4-7-19)20-8-5-9-23-21(20)22(17)26/h2-9,14,26H,10-13,15-16H2,1H3
InChIKeyHCZHQNCCRKYOGR-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.98
Rot. Bonds5

About 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol

7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol (PubChem CID 1106071) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol
PubChem CID1106071
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol
SMILESCN1CCN(Cc2cc(CSc3ccccc3)c3cccnc3c2O)CC1
InChIInChI=1S/C22H25N3OS/c1-24-10-12-25(13-11-24)15-17-14-18(16-27-19-6-3-2-4-7-19)20-8-5-9-23-21(20)22(17)26/h2-9,14,26H,10-13,15-16H2,1H3
InChIKeyHCZHQNCCRKYOGR-UHFFFAOYSA-N
XLogP3.98
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol?
The IUPAC name of 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol (CID 1106071) is 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol.
What is the SMILES notation for 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol?
The canonical SMILES for 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol is CN1CCN(Cc2cc(CSc3ccccc3)c3cccnc3c2O)CC1.
What is the InChIKey of 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol?
The InChIKey is HCZHQNCCRKYOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-24-10-12-25(13-11-24)15-17-14-18(16-27-19-6-3-2-4-7-19)20-8-5-9-23-21(20)22(17)26/h2-9,14,26H,10-13,15-16H2,1H3.
What are the key properties of 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol?
7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol has a molecular weight of 379.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylpiperazin-1-yl)methyl]-5-(phenylsulfanylmethyl)quinolin-8-ol is sourced from PubChem (CID 1106071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).