tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate

C21H30N6O3 — CID 135276476

IUPACtert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCOc1cc2nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n3c2cc1C
InChIInChI=1S/C21H30N6O3/c1-13-11-16-15(12-17(13)29-6)24-18(19-26-25-14(2)27(16)19)22-9-7-8-10-23-20(28)30-21(3,4)5/h11-12H,7-10H2,1-6H3,(H,22,24)(H,23,28)
InChIKeyRSVUSPOXUIVBNK-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate

tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (PubChem CID 135276476) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
PubChem CID135276476
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Nametert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCOc1cc2nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n3c2cc1C
InChIInChI=1S/C21H30N6O3/c1-13-11-16-15(12-17(13)29-6)24-18(19-26-25-14(2)27(16)19)22-9-7-8-10-23-20(28)30-21(3,4)5/h11-12H,7-10H2,1-6H3,(H,22,24)(H,23,28)
InChIKeyRSVUSPOXUIVBNK-UHFFFAOYSA-N
XLogP3.62
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate with MolForge

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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
tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 142746123
tert-butyl N-[5-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 146342120
4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid
CID 146314846
(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
(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
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
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
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen
CID 142406652
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
tert-butyl 6-[(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 160504434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (CID 135276476) is tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is COc1cc2nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n3c2cc1C.
What is the InChIKey of tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The InChIKey is RSVUSPOXUIVBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-13-11-16-15(12-17(13)29-6)24-18(19-26-25-14(2)27(16)19)22-9-7-8-10-23-20(28)30-21(3,4)5/h11-12H,7-10H2,1-6H3,(H,22,24)(H,23,28).
What are the key properties of tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate has a molecular weight of 414.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is sourced from PubChem (CID 135276476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).