4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline

C23H25NO3 — CID 90117794

IUPAC4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3ccc4c(c3)CCC(C)(C)O4)c2cc1OC
InChIInChI=1S/C23H25NO3/c1-23(2)8-7-16-9-15(5-6-20(16)27-23)10-17-13-24-14-18-11-21(25-3)22(26-4)12-19(17)18/h5-6,9,11-14H,7-8,10H2,1-4H3
InChIKeyUYDHQYQWBWJEOH-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.95
Rot. Bonds4

About 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline

4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline (PubChem CID 90117794) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline
PubChem CID90117794
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3ccc4c(c3)CCC(C)(C)O4)c2cc1OC
InChIInChI=1S/C23H25NO3/c1-23(2)8-7-16-9-15(5-6-20(16)27-23)10-17-13-24-14-18-11-21(25-3)22(26-4)12-19(17)18/h5-6,9,11-14H,7-8,10H2,1-4H3
InChIKeyUYDHQYQWBWJEOH-UHFFFAOYSA-N
XLogP4.95
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Papaverine
CID 4680
Berberine
CID 2353
Berberine chloride
CID 12456
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Palmatine
CID 19009
Columbamine
CID 72310
Palmatine Chloride
CID 73442
PF-07038124
CID 148293990
Coralyne chloride
CID 23306
Jatrorrhizine
CID 72323

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline?
The IUPAC name of 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline (CID 90117794) is 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline?
The canonical SMILES for 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline is COc1cc2cncc(Cc3ccc4c(c3)CCC(C)(C)O4)c2cc1OC.
What is the InChIKey of 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline?
The InChIKey is UYDHQYQWBWJEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-23(2)8-7-16-9-15(5-6-20(16)27-23)10-17-13-24-14-18-11-21(25-3)22(26-4)12-19(17)18/h5-6,9,11-14H,7-8,10H2,1-4H3.
What are the key properties of 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline?
4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline has a molecular weight of 363.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 90117794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).