3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

C17H17ClNO2+ — CID 139245570

IUPAC3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
SMILESOc1ccc2c(c1)CC1c3cc(O)c(Cl)cc3CC[NH+]1C2
InChIInChI=1S/C17H16ClNO2/c18-15-6-10-3-4-19-9-11-1-2-13(20)5-12(11)7-16(19)14(10)8-17(15)21/h1-2,5-6,8,16,20-21H,3-4,7,9H2/p+1
InChIKeyCJOFMPAUHPDCBS-UHFFFAOYSA-O
MW302.78 g/mol
LogP1.99
Rot. Bonds

About 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol (PubChem CID 139245570) has the molecular formula C17H17ClNO2+ and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol.

Molecular Properties

Compound Name3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
PubChem CID139245570
Molecular FormulaC17H17ClNO2+
Molecular Weight302.78 g/mol
Exact Mass302.09
IUPAC Name3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
SMILESOc1ccc2c(c1)CC1c3cc(O)c(Cl)cc3CC[NH+]1C2
InChIInChI=1S/C17H16ClNO2/c18-15-6-10-3-4-19-9-11-1-2-13(20)5-12(11)7-16(19)14(10)8-17(15)21/h1-2,5-6,8,16,20-21H,3-4,7,9H2/p+1
InChIKeyCJOFMPAUHPDCBS-UHFFFAOYSA-O
XLogP1.99
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol 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 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol?
The IUPAC name of 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol (CID 139245570) is 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol.
What is the SMILES notation for 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol?
The canonical SMILES for 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol is Oc1ccc2c(c1)CC1c3cc(O)c(Cl)cc3CC[NH+]1C2.
What is the InChIKey of 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol?
The InChIKey is CJOFMPAUHPDCBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClNO2/c18-15-6-10-3-4-19-9-11-1-2-13(20)5-12(11)7-16(19)14(10)8-17(15)21/h1-2,5-6,8,16,20-21H,3-4,7,9H2/p+1.
What are the key properties of 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol?
3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol has a molecular weight of 302.78 g/mol, XLogP of 1.99, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol is sourced from PubChem (CID 139245570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).