16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one

C22H30ClN3O3S3 — CID 11103280

IUPAC16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one
SMILESO=C1CSCCSCCSCCN(Cc2cc(Cl)c3cccnc3c2O)CCOCCN1
InChIInChI=1S/C22H30ClN3O3S3/c23-19-14-17(22(28)21-18(19)2-1-3-25-21)15-26-5-8-29-7-4-24-20(27)16-32-13-12-31-11-10-30-9-6-26/h1-3,14,28H,4-13,15-16H2,(H,24,27)
InChIKeyXVMXCRHKFVKLTI-UHFFFAOYSA-N
MW516.15 g/mol
LogP3.74
Rot. Bonds2

About 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one

16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one (PubChem CID 11103280) has the molecular formula C22H30ClN3O3S3 and a molecular weight of 516.15 g/mol. Its IUPAC name is 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one.

Molecular Properties

Compound Name16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one
PubChem CID11103280
Molecular FormulaC22H30ClN3O3S3
Molecular Weight516.15 g/mol
Exact Mass515.11
IUPAC Name16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one
SMILESO=C1CSCCSCCSCCN(Cc2cc(Cl)c3cccnc3c2O)CCOCCN1
InChIInChI=1S/C22H30ClN3O3S3/c23-19-14-17(22(28)21-18(19)2-1-3-25-21)15-26-5-8-29-7-4-24-20(27)16-32-13-12-31-11-10-30-9-6-26/h1-3,14,28H,4-13,15-16H2,(H,24,27)
InChIKeyXVMXCRHKFVKLTI-UHFFFAOYSA-N
XLogP3.74
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.15
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one?
The IUPAC name of 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one (CID 11103280) is 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one.
What is the SMILES notation for 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one?
The canonical SMILES for 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one is O=C1CSCCSCCSCCN(Cc2cc(Cl)c3cccnc3c2O)CCOCCN1.
What is the InChIKey of 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one?
The InChIKey is XVMXCRHKFVKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3S3/c23-19-14-17(22(28)21-18(19)2-1-3-25-21)15-26-5-8-29-7-4-24-20(27)16-32-13-12-31-11-10-30-9-6-26/h1-3,14,28H,4-13,15-16H2,(H,24,27).
What are the key properties of 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one?
16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one has a molecular weight of 516.15 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-1-oxa-7,10,13-trithia-4,16-diazacyclooctadecan-5-one is sourced from PubChem (CID 11103280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).