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

C34H30N6O — CID 135685730

IUPACN-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C34H30N6O/c1-3-35-19-25-8-6-10-30-32(25)38-34(37-30)33-28-17-23(29-20-36-18-24-7-4-5-9-27(24)29)13-16-31(28)40(39-33)21-22-11-14-26(41-2)15-12-22/h4-18,20,35H,3,19,21H2,1-2H3,(H,37,38)
InChIKeyRPEXYLNYMNOTFC-UHFFFAOYSA-N
MW538.66 g/mol
LogP6.96
Rot. Bonds8

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

N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine (PubChem CID 135685730) has the molecular formula C34H30N6O and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine
PubChem CID135685730
Molecular FormulaC34H30N6O
Molecular Weight538.66 g/mol
Exact Mass538.25
IUPAC NameN-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C34H30N6O/c1-3-35-19-25-8-6-10-30-32(25)38-34(37-30)33-28-17-23(29-20-36-18-24-7-4-5-9-27(24)29)13-16-31(28)40(39-33)21-22-11-14-26(41-2)15-12-22/h4-18,20,35H,3,19,21H2,1-2H3,(H,37,38)
InChIKeyRPEXYLNYMNOTFC-UHFFFAOYSA-N
XLogP6.96
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine (CID 135685730) is N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine is CCNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine?
The InChIKey is RPEXYLNYMNOTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O/c1-3-35-19-25-8-6-10-30-32(25)38-34(37-30)33-28-17-23(29-20-36-18-24-7-4-5-9-27(24)29)13-16-31(28)40(39-33)21-22-11-14-26(41-2)15-12-22/h4-18,20,35H,3,19,21H2,1-2H3,(H,37,38).
What are the key properties of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine?
N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine has a molecular weight of 538.66 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1H-benzimidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 135685730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).