4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline

C37H34N6O — CID 135685746

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline
SMILESCOc1ccc(Cn2nc(-c3nc4c(CCN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C37H34N6O/c1-44-29-14-11-25(12-15-29)24-43-34-16-13-27(32-23-38-22-28-7-2-3-9-30(28)32)21-31(34)36(41-43)37-39-33-10-6-8-26(35(33)40-37)17-20-42-18-4-5-19-42/h2-3,6-16,21-23H,4-5,17-20,24H2,1H3,(H,39,40)
InChIKeyOXPHXOYVKZCXNQ-UHFFFAOYSA-N
MW578.72 g/mol
LogP7.49
Rot. Bonds8

About 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline

4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline (PubChem CID 135685746) has the molecular formula C37H34N6O and a molecular weight of 578.72 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline
PubChem CID135685746
Molecular FormulaC37H34N6O
Molecular Weight578.72 g/mol
Exact Mass578.28
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline
SMILESCOc1ccc(Cn2nc(-c3nc4c(CCN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C37H34N6O/c1-44-29-14-11-25(12-15-29)24-43-34-16-13-27(32-23-38-22-28-7-2-3-9-30(28)32)21-31(34)36(41-43)37-39-33-10-6-8-26(35(33)40-37)17-20-42-18-4-5-19-42/h2-3,6-16,21-23H,4-5,17-20,24H2,1H3,(H,39,40)
InChIKeyOXPHXOYVKZCXNQ-UHFFFAOYSA-N
XLogP7.49
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline (CID 135685746) is 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline is COc1ccc(Cn2nc(-c3nc4c(CCN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline?
The InChIKey is OXPHXOYVKZCXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O/c1-44-29-14-11-25(12-15-29)24-43-34-16-13-27(32-23-38-22-28-7-2-3-9-30(28)32)21-31(34)36(41-43)37-39-33-10-6-8-26(35(33)40-37)17-20-42-18-4-5-19-42/h2-3,6-16,21-23H,4-5,17-20,24H2,1H3,(H,39,40).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline?
4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline has a molecular weight of 578.72 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline is sourced from PubChem (CID 135685746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).