1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline

C20H25NO4 — CID 174943639

IUPAC1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline
SMILESCOC1=CC(CC2=c3cc(OC)c(OC)cc3=CCN2)C=CC1OC
InChIInChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-7,10-13,17,21H,8-9H2,1-4H3
InChIKeyWSPALBCIEBFFSX-UHFFFAOYSA-N
MW343.42 g/mol
LogP1.32
Rot. Bonds6

About 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline

1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline (PubChem CID 174943639) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline
PubChem CID174943639
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline
SMILESCOC1=CC(CC2=c3cc(OC)c(OC)cc3=CCN2)C=CC1OC
InChIInChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-7,10-13,17,21H,8-9H2,1-4H3
InChIKeyWSPALBCIEBFFSX-UHFFFAOYSA-N
XLogP1.32
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline?
The IUPAC name of 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline (CID 174943639) is 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline.
What is the SMILES notation for 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline?
The canonical SMILES for 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline is COC1=CC(CC2=c3cc(OC)c(OC)cc3=CCN2)C=CC1OC.
What is the InChIKey of 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline?
The InChIKey is WSPALBCIEBFFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-7,10-13,17,21H,8-9H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline?
1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline has a molecular weight of 343.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxycyclohexa-2,5-dien-1-yl)methyl]-6,7-dimethoxy-2,3-dihydroisoquinoline is sourced from PubChem (CID 174943639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).