6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one

C23H19ClN6O — CID 58936226

IUPAC6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Cl)c(-c3cc4c(c(Nc5n[nH]c6ccccc56)n3)CCCC4)cc12
InChIInChI=1S/C23H19ClN6O/c24-17-11-20-16(23(31)30-28-20)10-15(17)19-9-12-5-1-2-6-13(12)21(25-19)26-22-14-7-3-4-8-18(14)27-29-22/h3-4,7-11H,1-2,5-6H2,(H2,28,30,31)(H2,25,26,27,29)
InChIKeyBVICPUNIQKYDLM-UHFFFAOYSA-N
MW430.90 g/mol
LogP5.07
Rot. Bonds3

About 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one

6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one (PubChem CID 58936226) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one
PubChem CID58936226
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Cl)c(-c3cc4c(c(Nc5n[nH]c6ccccc56)n3)CCCC4)cc12
InChIInChI=1S/C23H19ClN6O/c24-17-11-20-16(23(31)30-28-20)10-15(17)19-9-12-5-1-2-6-13(12)21(25-19)26-22-14-7-3-4-8-18(14)27-29-22/h3-4,7-11H,1-2,5-6H2,(H2,28,30,31)(H2,25,26,27,29)
InChIKeyBVICPUNIQKYDLM-UHFFFAOYSA-N
XLogP5.07
TPSA102.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one (CID 58936226) is 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Cl)c(-c3cc4c(c(Nc5n[nH]c6ccccc56)n3)CCCC4)cc12.
What is the InChIKey of 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one?
The InChIKey is BVICPUNIQKYDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c24-17-11-20-16(23(31)30-28-20)10-15(17)19-9-12-5-1-2-6-13(12)21(25-19)26-22-14-7-3-4-8-18(14)27-29-22/h3-4,7-11H,1-2,5-6H2,(H2,28,30,31)(H2,25,26,27,29).
What are the key properties of 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one?
6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one has a molecular weight of 430.90 g/mol, XLogP of 5.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[1-(1H-indazol-3-ylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).