2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C26H25NO2 — CID 1376491

IUPAC2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1c3ccccc3cc3ccccc13)CC2
InChIInChI=1S/C26H25NO2/c1-28-25-14-18-11-12-27(16-21(18)15-26(25)29-2)17-24-22-9-5-3-7-19(22)13-20-8-4-6-10-23(20)24/h3-10,13-15H,11-12,16-17H2,1-2H3
InChIKeyNVWJHNUBASNECN-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.57
Rot. Bonds4

About 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 1376491) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID1376491
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1c3ccccc3cc3ccccc13)CC2
InChIInChI=1S/C26H25NO2/c1-28-25-14-18-11-12-27(16-21(18)15-26(25)29-2)17-24-22-9-5-3-7-19(22)13-20-8-4-6-10-23(20)24/h3-10,13-15H,11-12,16-17H2,1-2H3
InChIKeyNVWJHNUBASNECN-UHFFFAOYSA-N
XLogP5.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3710877
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
7-methoxy-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 25073098
6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 11213509
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031

Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 1376491) is 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1c3ccccc3cc3ccccc13)CC2.
What is the InChIKey of 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is NVWJHNUBASNECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-28-25-14-18-11-12-27(16-21(18)15-26(25)29-2)17-24-22-9-5-3-7-19(22)13-20-8-4-6-10-23(20)24/h3-10,13-15H,11-12,16-17H2,1-2H3.
What are the key properties of 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 383.49 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1376491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).