5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol

C25H30ClN3O5 — CID 100998978

IUPAC5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol
SMILESOc1ccc(Cl)c2ccc(Cc3cc4nc(c3)COCCOCCNCCOCCOC4)nc12
InChIInChI=1S/C25H30ClN3O5/c26-23-3-4-24(30)25-22(23)2-1-19(29-25)13-18-14-20-16-33-11-9-31-7-5-27-6-8-32-10-12-34-17-21(15-18)28-20/h1-4,14-15,27,30H,5-13,16-17H2
InChIKeyIZCXWXBRKGQYKQ-UHFFFAOYSA-N
MW487.98 g/mol
LogP3.25
Rot. Bonds2

About 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol

5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol (PubChem CID 100998978) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol
PubChem CID100998978
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol
SMILESOc1ccc(Cl)c2ccc(Cc3cc4nc(c3)COCCOCCNCCOCCOC4)nc12
InChIInChI=1S/C25H30ClN3O5/c26-23-3-4-24(30)25-22(23)2-1-19(29-25)13-18-14-20-16-33-11-9-31-7-5-27-6-8-32-10-12-34-17-21(15-18)28-20/h1-4,14-15,27,30H,5-13,16-17H2
InChIKeyIZCXWXBRKGQYKQ-UHFFFAOYSA-N
XLogP3.25
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol?
The IUPAC name of 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol (CID 100998978) is 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol?
The canonical SMILES for 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol is Oc1ccc(Cl)c2ccc(Cc3cc4nc(c3)COCCOCCNCCOCCOC4)nc12.
What is the InChIKey of 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol?
The InChIKey is IZCXWXBRKGQYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c26-23-3-4-24(30)25-22(23)2-1-19(29-25)13-18-14-20-16-33-11-9-31-7-5-27-6-8-32-10-12-34-17-21(15-18)28-20/h1-4,14-15,27,30H,5-13,16-17H2.
What are the key properties of 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol?
5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol has a molecular weight of 487.98 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,6,12,15-tetraoxa-9,21-diazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-ylmethyl)quinolin-8-ol is sourced from PubChem (CID 100998978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).