propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate

C21H30N6O4 — CID 142746057

IUPACpropan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
SMILESCOc1cc2nc(NCCCCCNC(=O)OC(C)C)c3nnc(C)n3c2cc1OC
InChIInChI=1S/C21H30N6O4/c1-13(2)31-21(28)23-10-8-6-7-9-22-19-20-26-25-14(3)27(20)16-12-18(30-5)17(29-4)11-15(16)24-19/h11-13H,6-10H2,1-5H3,(H,22,24)(H,23,28)
InChIKeyYAHLOVHOWBJXTC-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.32
Rot. Bonds10

About propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate

propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate (PubChem CID 142746057) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
PubChem CID142746057
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Namepropan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
SMILESCOc1cc2nc(NCCCCCNC(=O)OC(C)C)c3nnc(C)n3c2cc1OC
InChIInChI=1S/C21H30N6O4/c1-13(2)31-21(28)23-10-8-6-7-9-22-19-20-26-25-14(3)27(20)16-12-18(30-5)17(29-4)11-15(16)24-19/h11-13H,6-10H2,1-5H3,(H,22,24)(H,23,28)
InChIKeyYAHLOVHOWBJXTC-UHFFFAOYSA-N
XLogP3.32
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide
CID 135276126
tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 135276476
propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 142746054
N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 142746152
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
CID 142746015
4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid
CID 146314846
1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one
CID 158779025
propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158431770
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen
CID 142406652
(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane
CID 158111135
2-chloro-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-3-carboxamide
CID 146342055
N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide
CID 146342092

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate?
The IUPAC name of propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate (CID 142746057) is propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate.
What is the SMILES notation for propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate?
The canonical SMILES for propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate is COc1cc2nc(NCCCCCNC(=O)OC(C)C)c3nnc(C)n3c2cc1OC.
What is the InChIKey of propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate?
The InChIKey is YAHLOVHOWBJXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-13(2)31-21(28)23-10-8-6-7-9-22-19-20-26-25-14(3)27(20)16-12-18(30-5)17(29-4)11-15(16)24-19/h11-13H,6-10H2,1-5H3,(H,22,24)(H,23,28).
What are the key properties of propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate?
propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate has a molecular weight of 430.51 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate is sourced from PubChem (CID 142746057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).