N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H24N4O4 — CID 11948597

IUPACN-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)OCCO5)C4)c2c1
InChIInChI=1S/C26H24N4O4/c1-32-19-4-6-22-20(14-19)23(8-9-27-22)30-15-17-12-18(3-5-21(17)29-30)28-26(31)16-2-7-24-25(13-16)34-11-10-33-24/h2,4,6-9,13-15,18H,3,5,10-12H2,1H3,(H,28,31)
InChIKeyPIWVKKOYALRJEO-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.49
Rot. Bonds4

About N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 11948597) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID11948597
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC NameN-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)OCCO5)C4)c2c1
InChIInChI=1S/C26H24N4O4/c1-32-19-4-6-22-20(14-19)23(8-9-27-22)30-15-17-12-18(3-5-21(17)29-30)28-26(31)16-2-7-24-25(13-16)34-11-10-33-24/h2,4,6-9,13-15,18H,3,5,10-12H2,1H3,(H,28,31)
InChIKeyPIWVKKOYALRJEO-UHFFFAOYSA-N
XLogP3.49
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 11948597) is N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)OCCO5)C4)c2c1.
What is the InChIKey of N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is PIWVKKOYALRJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-32-19-4-6-22-20(14-19)23(8-9-27-22)30-15-17-12-18(3-5-21(17)29-30)28-26(31)16-2-7-24-25(13-16)34-11-10-33-24/h2,4,6-9,13-15,18H,3,5,10-12H2,1H3,(H,28,31).
What are the key properties of N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 11948597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).