1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline

C32H25IN2 — CID 145375182

IUPAC1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline
SMILESCc1ccc2cc(Cc3cc4ccc(Cc5cc6ccc(C)cc6cn5)cc4c(I)n3)ccc2c1
InChIInChI=1S/C32H25IN2/c1-20-3-7-25-13-22(5-9-24(25)11-20)15-30-18-27-10-6-23(16-31(27)32(33)35-30)14-29-17-26-8-4-21(2)12-28(26)19-34-29/h3-13,16-19H,14-15H2,1-2H3
InChIKeyXVBWGXJTVODVMG-UHFFFAOYSA-N
MW564.47 g/mol
LogP8.34
Rot. Bonds4

About 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline

1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline (PubChem CID 145375182) has the molecular formula C32H25IN2 and a molecular weight of 564.47 g/mol. Its IUPAC name is 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline.

Molecular Properties

Compound Name1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline
PubChem CID145375182
Molecular FormulaC32H25IN2
Molecular Weight564.47 g/mol
Exact Mass564.11
IUPAC Name1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline
SMILESCc1ccc2cc(Cc3cc4ccc(Cc5cc6ccc(C)cc6cn5)cc4c(I)n3)ccc2c1
InChIInChI=1S/C32H25IN2/c1-20-3-7-25-13-22(5-9-24(25)11-20)15-30-18-27-10-6-23(16-31(27)32(33)35-30)14-29-17-26-8-4-21(2)12-28(26)19-34-29/h3-13,16-19H,14-15H2,1-2H3
InChIKeyXVBWGXJTVODVMG-UHFFFAOYSA-N
XLogP8.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline?
The IUPAC name of 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline (CID 145375182) is 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline.
What is the SMILES notation for 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline?
The canonical SMILES for 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline is Cc1ccc2cc(Cc3cc4ccc(Cc5cc6ccc(C)cc6cn5)cc4c(I)n3)ccc2c1.
What is the InChIKey of 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline?
The InChIKey is XVBWGXJTVODVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25IN2/c1-20-3-7-25-13-22(5-9-24(25)11-20)15-30-18-27-10-6-23(16-31(27)32(33)35-30)14-29-17-26-8-4-21(2)12-28(26)19-34-29/h3-13,16-19H,14-15H2,1-2H3.
What are the key properties of 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline?
1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline has a molecular weight of 564.47 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-7-[(7-methylisoquinolin-3-yl)methyl]-3-[(6-methylnaphthalen-2-yl)methyl]isoquinoline is sourced from PubChem (CID 145375182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).