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

C34H30N6O — CID 135685742

IUPAC1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C34H30N6O/c1-39(2)21-25-8-6-10-30-32(25)37-34(36-30)33-28-17-23(29-19-35-18-24-7-4-5-9-27(24)29)13-16-31(28)40(38-33)20-22-11-14-26(41-3)15-12-22/h4-19H,20-21H2,1-3H3,(H,36,37)
InChIKeyNUMPMGVVAMVFHK-UHFFFAOYSA-N
MW538.66 g/mol
LogP6.91
Rot. Bonds7

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

1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine (PubChem CID 135685742) has the molecular formula C34H30N6O and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
PubChem CID135685742
Molecular FormulaC34H30N6O
Molecular Weight538.66 g/mol
Exact Mass538.25
IUPAC Name1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C34H30N6O/c1-39(2)21-25-8-6-10-30-32(25)37-34(36-30)33-28-17-23(29-19-35-18-24-7-4-5-9-27(24)29)13-16-31(28)40(38-33)20-22-11-14-26(41-3)15-12-22/h4-19H,20-21H2,1-3H3,(H,36,37)
InChIKeyNUMPMGVVAMVFHK-UHFFFAOYSA-N
XLogP6.91
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
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,N-dimethylmethanamine?
The IUPAC name of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine (CID 135685742) is 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine is COc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.
What is the InChIKey of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is NUMPMGVVAMVFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O/c1-39(2)21-25-8-6-10-30-32(25)37-34(36-30)33-28-17-23(29-19-35-18-24-7-4-5-9-27(24)29)13-16-31(28)40(38-33)20-22-11-14-26(41-3)15-12-22/h4-19H,20-21H2,1-3H3,(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,N-dimethylmethanamine?
1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 538.66 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 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,N-dimethylmethanamine is sourced from PubChem (CID 135685742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).