1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine

C33H28N6O — CID 135685750

IUPAC1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C33H28N6O/c1-34-17-24-7-5-9-29-31(24)37-33(36-29)32-27-16-22(28-19-35-18-23-6-3-4-8-26(23)28)12-15-30(27)39(38-32)20-21-10-13-25(40-2)14-11-21/h3-16,18-19,34H,17,20H2,1-2H3,(H,36,37)
InChIKeyTZYMFPYHETVWLO-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.57
Rot. Bonds7

About 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine

1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine (PubChem CID 135685750) has the molecular formula C33H28N6O and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine
PubChem CID135685750
Molecular FormulaC33H28N6O
Molecular Weight524.63 g/mol
Exact Mass524.23
IUPAC Name1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C33H28N6O/c1-34-17-24-7-5-9-29-31(24)37-33(36-29)32-27-16-22(28-19-35-18-23-6-3-4-8-26(23)28)12-15-30(27)39(38-32)20-21-10-13-25(40-2)14-11-21/h3-16,18-19,34H,17,20H2,1-2H3,(H,36,37)
InChIKeyTZYMFPYHETVWLO-UHFFFAOYSA-N
XLogP6.57
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine (CID 135685750) is 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine is CNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine?
The InChIKey is TZYMFPYHETVWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O/c1-34-17-24-7-5-9-29-31(24)37-33(36-29)32-27-16-22(28-19-35-18-23-6-3-4-8-26(23)28)12-15-30(27)39(38-32)20-21-10-13-25(40-2)14-11-21/h3-16,18-19,34H,17,20H2,1-2H3,(H,36,37).
What are the key properties of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine?
1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine has a molecular weight of 524.63 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 135685750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).