N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine

C23H18N4O2 — CID 20604154

IUPACN-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine
SMILESCOc1cccc(Oc2cc3ccccc3c(Nc3n[nH]c4ccccc34)n2)c1
InChIInChI=1S/C23H18N4O2/c1-28-16-8-6-9-17(14-16)29-21-13-15-7-2-3-10-18(15)22(24-21)25-23-19-11-4-5-12-20(19)26-27-23/h2-14H,1H3,(H2,24,25,26,27)
InChIKeyTWNGTMZWHVECNK-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.66
Rot. Bonds5

About N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine

N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine (PubChem CID 20604154) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine
PubChem CID20604154
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC NameN-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine
SMILESCOc1cccc(Oc2cc3ccccc3c(Nc3n[nH]c4ccccc34)n2)c1
InChIInChI=1S/C23H18N4O2/c1-28-16-8-6-9-17(14-16)29-21-13-15-7-2-3-10-18(15)22(24-21)25-23-19-11-4-5-12-20(19)26-27-23/h2-14H,1H3,(H2,24,25,26,27)
InChIKeyTWNGTMZWHVECNK-UHFFFAOYSA-N
XLogP5.66
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine?
The IUPAC name of N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine (CID 20604154) is N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine.
What is the SMILES notation for N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine?
The canonical SMILES for N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine is COc1cccc(Oc2cc3ccccc3c(Nc3n[nH]c4ccccc34)n2)c1.
What is the InChIKey of N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine?
The InChIKey is TWNGTMZWHVECNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-28-16-8-6-9-17(14-16)29-21-13-15-7-2-3-10-18(15)22(24-21)25-23-19-11-4-5-12-20(19)26-27-23/h2-14H,1H3,(H2,24,25,26,27).
What are the key properties of N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine?
N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine has a molecular weight of 382.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-3-yl)-3-(3-methoxyphenoxy)isoquinolin-1-amine is sourced from PubChem (CID 20604154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).