propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H44N8O4 — CID 142745875

IUPACpropan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)nc3cc(N4CC(C)OC(C)C4)ccc3n12
InChIInChI=1S/C29H44N8O4/c1-17(2)25(33-29(39)40-18(3)4)28(38)31-13-9-8-12-30-26-27-35-34-21(7)37(27)24-11-10-22(14-23(24)32-26)36-15-19(5)41-20(6)16-36/h10-11,14,17-20,25H,8-9,12-13,15-16H2,1-7H3,(H,30,32)(H,31,38)(H,33,39)/t19?,20?,25-/m0/s1
InChIKeyQDKIMBLGMFUVQA-FGJIOPLASA-N
MW568.72 g/mol
LogP3.67
Rot. Bonds11

About propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 142745875) has the molecular formula C29H44N8O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID142745875
Molecular FormulaC29H44N8O4
Molecular Weight568.72 g/mol
Exact Mass568.35
IUPAC Namepropan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)nc3cc(N4CC(C)OC(C)C4)ccc3n12
InChIInChI=1S/C29H44N8O4/c1-17(2)25(33-29(39)40-18(3)4)28(38)31-13-9-8-12-30-26-27-35-34-21(7)37(27)24-11-10-22(14-23(24)32-26)36-15-19(5)41-20(6)16-36/h10-11,14,17-20,25H,8-9,12-13,15-16H2,1-7H3,(H,30,32)(H,31,38)(H,33,39)/t19?,20?,25-/m0/s1
InChIKeyQDKIMBLGMFUVQA-FGJIOPLASA-N
XLogP3.67
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142746089
(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
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-[(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-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 146342103
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 142746123
(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
(2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
CID 142746066
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
tert-butyl N-[4-[[3-amino-7-[(2S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]amino]butyl]carbamate
CID 142406464
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]cyclopropanecarboxamide
CID 135276483

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 142745875) is propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1nnc2c(NCCCCNC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)nc3cc(N4CC(C)OC(C)C4)ccc3n12.
What is the InChIKey of propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QDKIMBLGMFUVQA-FGJIOPLASA-N. The full InChI is InChI=1S/C29H44N8O4/c1-17(2)25(33-29(39)40-18(3)4)28(38)31-13-9-8-12-30-26-27-35-34-21(7)37(27)24-11-10-22(14-23(24)32-26)36-15-19(5)41-20(6)16-36/h10-11,14,17-20,25H,8-9,12-13,15-16H2,1-7H3,(H,30,32)(H,31,38)(H,33,39)/t19?,20?,25-/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142745875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).