8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C20H23NO5 — CID 18957022

IUPAC8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1ccccc1CC1c2c(cc(OC)c(OC)c2O)CCN1C=O
InChIInChI=1S/C20H23NO5/c1-24-16-7-5-4-6-13(16)10-15-18-14(8-9-21(15)12-22)11-17(25-2)20(26-3)19(18)23/h4-7,11-12,15,23H,8-10H2,1-3H3
InChIKeyKLYQGPBVUHQQTE-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.72
Rot. Bonds6

About 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 18957022) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID18957022
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1ccccc1CC1c2c(cc(OC)c(OC)c2O)CCN1C=O
InChIInChI=1S/C20H23NO5/c1-24-16-7-5-4-6-13(16)10-15-18-14(8-9-21(15)12-22)11-17(25-2)20(26-3)19(18)23/h4-7,11-12,15,23H,8-10H2,1-3H3
InChIKeyKLYQGPBVUHQQTE-UHFFFAOYSA-N
XLogP2.72
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 18957022) is 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1ccccc1CC1c2c(cc(OC)c(OC)c2O)CCN1C=O.
What is the InChIKey of 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is KLYQGPBVUHQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-16-7-5-4-6-13(16)10-15-18-14(8-9-21(15)12-22)11-17(25-2)20(26-3)19(18)23/h4-7,11-12,15,23H,8-10H2,1-3H3.
What are the key properties of 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 357.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 18957022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).