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

C36H33N7O — CID 135718564

IUPAC1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(-c4cncc(-c5ccncc5)c4C)ccc32)cc1
InChIInChI=1S/C36H33N7O/c1-23-30(25-14-16-37-17-15-25)19-38-20-31(23)26-10-13-33-29(18-26)35(41-43(33)21-24-8-11-28(44-4)12-9-24)36-39-32-7-5-6-27(22-42(2)3)34(32)40-36/h5-20H,21-22H2,1-4H3,(H,39,40)
InChIKeyLXUDZANGCSQDEQ-UHFFFAOYSA-N
MW579.71 g/mol
LogP7.13
Rot. Bonds8

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

1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine (PubChem CID 135718564) has the molecular formula C36H33N7O and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
PubChem CID135718564
Molecular FormulaC36H33N7O
Molecular Weight579.71 g/mol
Exact Mass579.27
IUPAC Name1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(-c4cncc(-c5ccncc5)c4C)ccc32)cc1
InChIInChI=1S/C36H33N7O/c1-23-30(25-14-16-37-17-15-25)19-38-20-31(23)26-10-13-33-29(18-26)35(41-43(33)21-24-8-11-28(44-4)12-9-24)36-39-32-7-5-6-27(22-42(2)3)34(32)40-36/h5-20H,21-22H2,1-4H3,(H,39,40)
InChIKeyLXUDZANGCSQDEQ-UHFFFAOYSA-N
XLogP7.13
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine (CID 135718564) is 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine is COc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(-c4cncc(-c5ccncc5)c4C)ccc32)cc1.
What is the InChIKey of 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is LXUDZANGCSQDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O/c1-23-30(25-14-16-37-17-15-25)19-38-20-31(23)26-10-13-33-29(18-26)35(41-43(33)21-24-8-11-28(44-4)12-9-24)36-39-32-7-5-6-27(22-42(2)3)34(32)40-36/h5-20H,21-22H2,1-4H3,(H,39,40).
What are the key properties of 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 579.71 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 135718564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).