4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide

C31H23N5O2 — CID 90717811

IUPAC4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCc3cc4ccc3o4)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H23N5O2/c1-18-30-24(20-13-19-5-2-3-7-26(19)33-16-20)6-4-8-28(30)36(35-18)22-9-11-25(31(32)37)27(15-22)34-17-21-14-23-10-12-29(21)38-23/h2-16,34H,17H2,1H3,(H2,32,37)
InChIKeyYBUYBYIRIVWYIU-UHFFFAOYSA-N
MW497.56 g/mol
LogP6.44
Rot. Bonds6

About 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide

4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide (PubChem CID 90717811) has the molecular formula C31H23N5O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide.

Molecular Properties

Compound Name4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide
PubChem CID90717811
Molecular FormulaC31H23N5O2
Molecular Weight497.56 g/mol
Exact Mass497.19
IUPAC Name4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCc3cc4ccc3o4)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H23N5O2/c1-18-30-24(20-13-19-5-2-3-7-26(19)33-16-20)6-4-8-28(30)36(35-18)22-9-11-25(31(32)37)27(15-22)34-17-21-14-23-10-12-29(21)38-23/h2-16,34H,17H2,1H3,(H2,32,37)
InChIKeyYBUYBYIRIVWYIU-UHFFFAOYSA-N
XLogP6.44
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide?
The IUPAC name of 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide (CID 90717811) is 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide.
What is the SMILES notation for 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide?
The canonical SMILES for 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NCc3cc4ccc3o4)c2)c2cccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide?
The InChIKey is YBUYBYIRIVWYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O2/c1-18-30-24(20-13-19-5-2-3-7-26(19)33-16-20)6-4-8-28(30)36(35-18)22-9-11-25(31(32)37)27(15-22)34-17-21-14-23-10-12-29(21)38-23/h2-16,34H,17H2,1H3,(H2,32,37).
What are the key properties of 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide?
4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide has a molecular weight of 497.56 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylmethylamino)benzamide is sourced from PubChem (CID 90717811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).