1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine

C47H39N7 — CID 132569312

IUPAC1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine
SMILESc1cc(CN(Cc2nccc3ccccc23)Cc2nccc3ccccc23)nc(CN(Cc2nccc3ccccc23)Cc2nccc3ccccc23)c1
InChIInChI=1S/C47H39N7/c1-5-16-40-34(10-1)20-24-48-44(40)30-53(31-45-41-17-6-2-11-35(41)21-25-49-45)28-38-14-9-15-39(52-38)29-54(32-46-42-18-7-3-12-36(42)22-26-50-46)33-47-43-19-8-4-13-37(43)23-27-51-47/h1-27H,28-33H2
InChIKeyIMQAWQISQWSKMH-UHFFFAOYSA-N
MW701.88 g/mol
LogP9.68
Rot. Bonds12

About 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine

1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine (PubChem CID 132569312) has the molecular formula C47H39N7 and a molecular weight of 701.88 g/mol. Its IUPAC name is 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine
PubChem CID132569312
Molecular FormulaC47H39N7
Molecular Weight701.88 g/mol
Exact Mass701.33
IUPAC Name1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine
SMILESc1cc(CN(Cc2nccc3ccccc23)Cc2nccc3ccccc23)nc(CN(Cc2nccc3ccccc23)Cc2nccc3ccccc23)c1
InChIInChI=1S/C47H39N7/c1-5-16-40-34(10-1)20-24-48-44(40)30-53(31-45-41-17-6-2-11-35(41)21-25-49-45)28-38-14-9-15-39(52-38)29-54(32-46-42-18-7-3-12-36(42)22-26-50-46)33-47-43-19-8-4-13-37(43)23-27-51-47/h1-27H,28-33H2
InChIKeyIMQAWQISQWSKMH-UHFFFAOYSA-N
XLogP9.68
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.88
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine?
The IUPAC name of 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine (CID 132569312) is 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine.
What is the SMILES notation for 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine?
The canonical SMILES for 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine is c1cc(CN(Cc2nccc3ccccc23)Cc2nccc3ccccc23)nc(CN(Cc2nccc3ccccc23)Cc2nccc3ccccc23)c1.
What is the InChIKey of 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine?
The InChIKey is IMQAWQISQWSKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N7/c1-5-16-40-34(10-1)20-24-48-44(40)30-53(31-45-41-17-6-2-11-35(41)21-25-49-45)28-38-14-9-15-39(52-38)29-54(32-46-42-18-7-3-12-36(42)22-26-50-46)33-47-43-19-8-4-13-37(43)23-27-51-47/h1-27H,28-33H2.
What are the key properties of 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine?
1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine has a molecular weight of 701.88 g/mol, XLogP of 9.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine is sourced from PubChem (CID 132569312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).