6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline

C19H20ClNO3 — CID 4014042

IUPAC6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESCOc1c(Cl)cc(C)cc1C1NCCc2cc3c(cc21)OCCO3
InChIInChI=1S/C19H20ClNO3/c1-11-7-14(19(22-2)15(20)8-11)18-13-10-17-16(23-5-6-24-17)9-12(13)3-4-21-18/h7-10,18,21H,3-6H2,1-2H3
InChIKeyVUVKCPANXSWAFW-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.66
Rot. Bonds2

About 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline

6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 4014042) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID4014042
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESCOc1c(Cl)cc(C)cc1C1NCCc2cc3c(cc21)OCCO3
InChIInChI=1S/C19H20ClNO3/c1-11-7-14(19(22-2)15(20)8-11)18-13-10-17-16(23-5-6-24-17)9-12(13)3-4-21-18/h7-10,18,21H,3-6H2,1-2H3
InChIKeyVUVKCPANXSWAFW-UHFFFAOYSA-N
XLogP3.66
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline 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 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (CID 4014042) is 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is COc1c(Cl)cc(C)cc1C1NCCc2cc3c(cc21)OCCO3.
What is the InChIKey of 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is VUVKCPANXSWAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-11-7-14(19(22-2)15(20)8-11)18-13-10-17-16(23-5-6-24-17)9-12(13)3-4-21-18/h7-10,18,21H,3-6H2,1-2H3.
What are the key properties of 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 345.83 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 4014042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).