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

C36H34N6O — CID 91276720

IUPACN-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(Cn2nc(-c3nc4ccccc4n3CNC(C)(C)C)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C36H34N6O/c1-36(2,3)38-23-41-33-12-8-7-11-31(33)39-35(41)34-29-19-25(30-21-37-20-26-9-5-6-10-28(26)30)15-18-32(29)42(40-34)22-24-13-16-27(43-4)17-14-24/h5-21,38H,22-23H2,1-4H3
InChIKeyAMEUGHXGCHMPRG-UHFFFAOYSA-N
MW566.71 g/mol
LogP7.67
Rot. Bonds7

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

N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine (PubChem CID 91276720) has the molecular formula C36H34N6O and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine
PubChem CID91276720
Molecular FormulaC36H34N6O
Molecular Weight566.71 g/mol
Exact Mass566.28
IUPAC NameN-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(Cn2nc(-c3nc4ccccc4n3CNC(C)(C)C)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C36H34N6O/c1-36(2,3)38-23-41-33-12-8-7-11-31(33)39-35(41)34-29-19-25(30-21-37-20-26-9-5-6-10-28(26)30)15-18-32(29)42(40-34)22-24-13-16-27(43-4)17-14-24/h5-21,38H,22-23H2,1-4H3
InChIKeyAMEUGHXGCHMPRG-UHFFFAOYSA-N
XLogP7.67
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-Methyl-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl]-1H-benzoimidazole
CID 23648644
Benzeneethanamine, 4-[8-[2-(4-methoxyphenyl)ethynyl]-1H-imidazo[4,5-c]quinolin-1-yl]-
CID 11258617
8-Methoxy-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53317314
3-(6-Quinolylmethyl)-6-(4-benzyloxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57405872
3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57407325
N-(3,4-dimethoxyphenyl)-6-(1-methylindazol-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473315
N-cyclohexyl-4-(5-methoxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 71583987
1-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-1-(4-chlorophenyl)-N-methyl-1-(3-methylimidazol-4-yl)methanamine
CID 118006263
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine
CID 118006433
4-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)isoquinoline
CID 135620680
GPR84 antagonist 1
CID 163321284
1-(4-methoxyphenyl)-2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinoline
CID 168278844

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine (CID 91276720) is N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine is COc1ccc(Cn2nc(-c3nc4ccccc4n3CNC(C)(C)C)c3cc(-c4cncc5ccccc45)ccc32)cc1.
What is the InChIKey of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is AMEUGHXGCHMPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O/c1-36(2,3)38-23-41-33-12-8-7-11-31(33)39-35(41)34-29-19-25(30-21-37-20-26-9-5-6-10-28(26)30)15-18-32(29)42(40-34)22-24-13-16-27(43-4)17-14-24/h5-21,38H,22-23H2,1-4H3.
What are the key properties of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine?
N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 566.71 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzimidazol-1-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 91276720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).