[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate

C32H31NO5 — CID 10529675

IUPAC[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate
SMILESCOc1cccc2c(-c3ccc4c(c3OC(=O)c3ccccc3)[C@@H](C)N(C=O)[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C32H31NO5/c1-19-16-27(37-5)30-24(12-9-13-26(30)36-4)28(19)25-15-14-23-17-20(2)33(18-34)21(3)29(23)31(25)38-32(35)22-10-7-6-8-11-22/h6-16,18,20-21H,17H2,1-5H3/t20-,21-/m1/s1
InChIKeyURWYBMRYWURITF-NHCUHLMSSA-N
MW509.60 g/mol
LogP6.52
Rot. Bonds6

About [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate

[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate (PubChem CID 10529675) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate
PubChem CID10529675
Molecular FormulaC32H31NO5
Molecular Weight509.60 g/mol
Exact Mass509.22
IUPAC Name[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate
SMILESCOc1cccc2c(-c3ccc4c(c3OC(=O)c3ccccc3)[C@@H](C)N(C=O)[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C32H31NO5/c1-19-16-27(37-5)30-24(12-9-13-26(30)36-4)28(19)25-15-14-23-17-20(2)33(18-34)21(3)29(23)31(25)38-32(35)22-10-7-6-8-11-22/h6-16,18,20-21H,17H2,1-5H3/t20-,21-/m1/s1
InChIKeyURWYBMRYWURITF-NHCUHLMSSA-N
XLogP6.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate?
The IUPAC name of [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate (CID 10529675) is [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate.
What is the SMILES notation for [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate?
The canonical SMILES for [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate is COc1cccc2c(-c3ccc4c(c3OC(=O)c3ccccc3)[C@@H](C)N(C=O)[C@H](C)C4)c(C)cc(OC)c12.
What is the InChIKey of [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate?
The InChIKey is URWYBMRYWURITF-NHCUHLMSSA-N. The full InChI is InChI=1S/C32H31NO5/c1-19-16-27(37-5)30-24(12-9-13-26(30)36-4)28(19)25-15-14-23-17-20(2)33(18-34)21(3)29(23)31(25)38-32(35)22-10-7-6-8-11-22/h6-16,18,20-21H,17H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate?
[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate has a molecular weight of 509.60 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-2-formyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl] benzoate is sourced from PubChem (CID 10529675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).