N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine

C26H26N4O3 — CID 11948421

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)OCCO5)C4)c2c1
InChIInChI=1S/C26H26N4O3/c1-31-20-4-6-23-21(14-20)24(8-9-27-23)30-16-18-13-19(3-5-22(18)29-30)28-15-17-2-7-25-26(12-17)33-11-10-32-25/h2,4,6-9,12,14,16,19,28H,3,5,10-11,13,15H2,1H3
InChIKeyFGNGPJZCJPWKPC-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.85
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine (PubChem CID 11948421) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
PubChem CID11948421
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)OCCO5)C4)c2c1
InChIInChI=1S/C26H26N4O3/c1-31-20-4-6-23-21(14-20)24(8-9-27-23)30-16-18-13-19(3-5-22(18)29-30)28-15-17-2-7-25-26(12-17)33-11-10-32-25/h2,4,6-9,12,14,16,19,28H,3,5,10-11,13,15H2,1H3
InChIKeyFGNGPJZCJPWKPC-UHFFFAOYSA-N
XLogP3.85
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine (CID 11948421) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine is COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)OCCO5)C4)c2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine?
The InChIKey is FGNGPJZCJPWKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-31-20-4-6-23-21(14-20)24(8-9-27-23)30-16-18-13-19(3-5-22(18)29-30)28-15-17-2-7-25-26(12-17)33-11-10-32-25/h2,4,6-9,12,14,16,19,28H,3,5,10-11,13,15H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine has a molecular weight of 442.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine is sourced from PubChem (CID 11948421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).