propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate

C20H28N6O3 — CID 142746054

IUPACpropan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCOc1cc(C)c2c(c1)nc(NCCCCNC(=O)OC(C)C)c1nnc(C)n12
InChIInChI=1S/C20H28N6O3/c1-12(2)29-20(27)22-9-7-6-8-21-18-19-25-24-14(4)26(19)17-13(3)10-15(28-5)11-16(17)23-18/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,27)
InChIKeyFGEVPAVOTNPPOR-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.23
Rot. Bonds8

About propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate

propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (PubChem CID 142746054) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
PubChem CID142746054
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Namepropan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCOc1cc(C)c2c(c1)nc(NCCCCNC(=O)OC(C)C)c1nnc(C)n12
InChIInChI=1S/C20H28N6O3/c1-12(2)29-20(27)22-9-7-6-8-21-18-19-25-24-14(4)26(19)17-13(3)10-15(28-5)11-16(17)23-18/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,27)
InChIKeyFGEVPAVOTNPPOR-UHFFFAOYSA-N
XLogP3.23
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.23
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

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
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314841
tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 135276476
(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
propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158780986
2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
CID 142406246
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
N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
CID 135276218
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314769
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076
N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 142746152

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The IUPAC name of 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) is propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is COc1cc(C)c2c(c1)nc(NCCCCNC(=O)OC(C)C)c1nnc(C)n12.
What is the InChIKey of propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The InChIKey is FGEVPAVOTNPPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-12(2)29-20(27)22-9-7-6-8-21-18-19-25-24-14(4)26(19)17-13(3)10-15(28-5)11-16(17)23-18/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,27).
What are the key properties of propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[(7-methoxy-1,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is sourced from PubChem (CID 142746054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).