5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one

C25H34N4O3 — CID 67716584

IUPAC5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one
SMILESNC1CCc2c(ccc(O)c2O)C1CCCCCCNCCc1ccc2[nH][nH]c(=O)c2c1
InChIInChI=1S/C25H34N4O3/c26-21-9-7-19-17(8-11-23(30)24(19)31)18(21)5-3-1-2-4-13-27-14-12-16-6-10-22-20(15-16)25(32)29-28-22/h6,8,10-11,15,18,21,27,30-31H,1-5,7,9,12-14,26H2,(H2,28,29,32)
InChIKeyPHPQCDYEWGVECC-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.41
Rot. Bonds10

About 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one

5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one (PubChem CID 67716584) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one
PubChem CID67716584
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one
SMILESNC1CCc2c(ccc(O)c2O)C1CCCCCCNCCc1ccc2[nH][nH]c(=O)c2c1
InChIInChI=1S/C25H34N4O3/c26-21-9-7-19-17(8-11-23(30)24(19)31)18(21)5-3-1-2-4-13-27-14-12-16-6-10-22-20(15-16)25(32)29-28-22/h6,8,10-11,15,18,21,27,30-31H,1-5,7,9,12-14,26H2,(H2,28,29,32)
InChIKeyPHPQCDYEWGVECC-UHFFFAOYSA-N
XLogP3.41
TPSA127.16 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one (CID 67716584) is 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one is NC1CCc2c(ccc(O)c2O)C1CCCCCCNCCc1ccc2[nH][nH]c(=O)c2c1.
What is the InChIKey of 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one?
The InChIKey is PHPQCDYEWGVECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c26-21-9-7-19-17(8-11-23(30)24(19)31)18(21)5-3-1-2-4-13-27-14-12-16-6-10-22-20(15-16)25(32)29-28-22/h6,8,10-11,15,18,21,27,30-31H,1-5,7,9,12-14,26H2,(H2,28,29,32).
What are the key properties of 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one?
5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one has a molecular weight of 438.57 g/mol, XLogP of 3.41, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 67716584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).