3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide

C29H36N8O — CID 135276029

IUPAC3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
SMILESCCCn1c(-c2ccc3c(c2)nc(NCCCCNC(=O)CC(C)C)c2nnc(C)n23)nc2ccccc21
InChIInChI=1S/C29H36N8O/c1-5-16-36-24-11-7-6-10-22(24)33-28(36)21-12-13-25-23(18-21)32-27(29-35-34-20(4)37(25)29)31-15-9-8-14-30-26(38)17-19(2)3/h6-7,10-13,18-19H,5,8-9,14-17H2,1-4H3,(H,30,38)(H,31,32)
InChIKeyPVUPWHUZNLNSLB-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.37
Rot. Bonds11

About 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide

3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide (PubChem CID 135276029) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
PubChem CID135276029
Molecular FormulaC29H36N8O
Molecular Weight512.66 g/mol
Exact Mass512.30
IUPAC Name3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
SMILESCCCn1c(-c2ccc3c(c2)nc(NCCCCNC(=O)CC(C)C)c2nnc(C)n23)nc2ccccc21
InChIInChI=1S/C29H36N8O/c1-5-16-36-24-11-7-6-10-22(24)33-28(36)21-12-13-25-23(18-21)32-27(29-35-34-20(4)37(25)29)31-15-9-8-14-30-26(38)17-19(2)3/h6-7,10-13,18-19H,5,8-9,14-17H2,1-4H3,(H,30,38)(H,31,32)
InChIKeyPVUPWHUZNLNSLB-UHFFFAOYSA-N
XLogP5.37
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide (CID 135276029) is 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide is CCCn1c(-c2ccc3c(c2)nc(NCCCCNC(=O)CC(C)C)c2nnc(C)n23)nc2ccccc21.
What is the InChIKey of 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide?
The InChIKey is PVUPWHUZNLNSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-5-16-36-24-11-7-6-10-22(24)33-28(36)21-12-13-25-23(18-21)32-27(29-35-34-20(4)37(25)29)31-15-9-8-14-30-26(38)17-19(2)3/h6-7,10-13,18-19H,5,8-9,14-17H2,1-4H3,(H,30,38)(H,31,32).
What are the key properties of 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide?
3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide has a molecular weight of 512.66 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[1-methyl-7-(1-propylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide is sourced from PubChem (CID 135276029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).