N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide

C27H31N7O2 — CID 135276298

IUPACN-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
SMILESCc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(OCc4ccc(C#N)cc4)ccc3n12
InChIInChI=1S/C27H31N7O2/c1-18(2)14-25(35)29-12-4-5-13-30-26-27-33-32-19(3)34(27)24-11-10-22(15-23(24)31-26)36-17-21-8-6-20(16-28)7-9-21/h6-11,15,18H,4-5,12-14,17H2,1-3H3,(H,29,35)(H,30,31)
InChIKeyQVXRIYZATKLECX-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.39
Rot. Bonds11

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

N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide (PubChem CID 135276298) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
PubChem CID135276298
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
SMILESCc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(OCc4ccc(C#N)cc4)ccc3n12
InChIInChI=1S/C27H31N7O2/c1-18(2)14-25(35)29-12-4-5-13-30-26-27-33-32-19(3)34(27)24-11-10-22(15-23(24)31-26)36-17-21-8-6-20(16-28)7-9-21/h6-11,15,18H,4-5,12-14,17H2,1-3H3,(H,29,35)(H,30,31)
InChIKeyQVXRIYZATKLECX-UHFFFAOYSA-N
XLogP4.39
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.39
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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Related Compounds

N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide
CID 142406733
2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
CID 142406246
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]acetamide
CID 135276426
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314841
2-hydroxy-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-methylpropanamide
CID 142406343
N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
CID 135276218
(2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 162370172
3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate
CID 142406457
propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158780986
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
CID 142745927

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide (CID 135276298) is N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide is Cc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(OCc4ccc(C#N)cc4)ccc3n12.
What is the InChIKey of N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?
The InChIKey is QVXRIYZATKLECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-18(2)14-25(35)29-12-4-5-13-30-26-27-33-32-19(3)34(27)24-11-10-22(15-23(24)31-26)36-17-21-8-6-20(16-28)7-9-21/h6-11,15,18H,4-5,12-14,17H2,1-3H3,(H,29,35)(H,30,31).
What are the key properties of N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?
N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide has a molecular weight of 485.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-[(4-cyanophenyl)methoxy]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 135276298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).