5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline

C35H41N5O4 — CID 21478518

IUPAC5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCOc1ccc(C(=C2CCN(CCCN3Cc4nnc(C)n4-c4ccccc43)CC2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C35H41N5O4/c1-24-36-37-34-23-39(28-9-6-7-10-29(28)40(24)34)18-8-17-38-19-15-25(16-20-38)35(26-11-13-30(41-2)32(21-26)43-4)27-12-14-31(42-3)33(22-27)44-5/h6-7,9-14,21-22H,8,15-20,23H2,1-5H3
InChIKeyRBOGQAAJMDGXJY-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.92
Rot. Bonds10

About 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline

5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 21478518) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID21478518
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCOc1ccc(C(=C2CCN(CCCN3Cc4nnc(C)n4-c4ccccc43)CC2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C35H41N5O4/c1-24-36-37-34-23-39(28-9-6-7-10-29(28)40(24)34)18-8-17-38-19-15-25(16-20-38)35(26-11-13-30(41-2)32(21-26)43-4)27-12-14-31(42-3)33(22-27)44-5/h6-7,9-14,21-22H,8,15-20,23H2,1-5H3
InChIKeyRBOGQAAJMDGXJY-UHFFFAOYSA-N
XLogP5.92
TPSA74.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 21478518) is 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline is COc1ccc(C(=C2CCN(CCCN3Cc4nnc(C)n4-c4ccccc43)CC2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is RBOGQAAJMDGXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-24-36-37-34-23-39(28-9-6-7-10-29(28)40(24)34)18-8-17-38-19-15-25(16-20-38)35(26-11-13-30(41-2)32(21-26)43-4)27-12-14-31(42-3)33(22-27)44-5/h6-7,9-14,21-22H,8,15-20,23H2,1-5H3.
What are the key properties of 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 595.74 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[bis(3,4-dimethoxyphenyl)methylidene]piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 21478518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).