N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine

C24H19ClN4O2 — CID 71244547

IUPACN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine
SMILESCOc1cc(OC)c2ccnc(Nc3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)c2c1
InChIInChI=1S/C24H19ClN4O2/c1-30-15-12-17-16(22(13-15)31-2)9-10-26-23(17)27-14-7-8-19(25)18(11-14)24-28-20-5-3-4-6-21(20)29-24/h3-13H,1-2H3,(H,26,27)(H,28,29)
InChIKeyMZGABDMNBSVALR-UHFFFAOYSA-N
MW430.90 g/mol
LogP6.19
Rot. Bonds5

About N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine (PubChem CID 71244547) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine
PubChem CID71244547
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine
SMILESCOc1cc(OC)c2ccnc(Nc3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)c2c1
InChIInChI=1S/C24H19ClN4O2/c1-30-15-12-17-16(22(13-15)31-2)9-10-26-23(17)27-14-7-8-19(25)18(11-14)24-28-20-5-3-4-6-21(20)29-24/h3-13H,1-2H3,(H,26,27)(H,28,29)
InChIKeyMZGABDMNBSVALR-UHFFFAOYSA-N
XLogP6.19
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine (CID 71244547) is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine is COc1cc(OC)c2ccnc(Nc3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)c2c1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine?
The InChIKey is MZGABDMNBSVALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c1-30-15-12-17-16(22(13-15)31-2)9-10-26-23(17)27-14-7-8-19(25)18(11-14)24-28-20-5-3-4-6-21(20)29-24/h3-13H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine?
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine has a molecular weight of 430.90 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5,7-dimethoxyisoquinolin-1-amine is sourced from PubChem (CID 71244547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).