tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate

C22H29N5O4 — CID 108532861

IUPACtert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1nc2ccc(C(=O)N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)cc2nc1C
InChIInChI=1S/C22H29N5O4/c1-14-15(2)25-18-12-16(6-7-17(18)24-14)20(29)27-10-8-26(9-11-27)19(28)13-23-21(30)31-22(3,4)5/h6-7,12H,8-11,13H2,1-5H3,(H,23,30)
InChIKeySYRMXPYXOZTDFZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108532861) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID108532861
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1nc2ccc(C(=O)N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)cc2nc1C
InChIInChI=1S/C22H29N5O4/c1-14-15(2)25-18-12-16(6-7-17(18)24-14)20(29)27-10-8-26(9-11-27)19(28)13-23-21(30)31-22(3,4)5/h6-7,12H,8-11,13H2,1-5H3,(H,23,30)
InChIKeySYRMXPYXOZTDFZ-UHFFFAOYSA-N
XLogP2.06
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
2-chloro-1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]ethanone
CID 108569331
tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
CID 108532803
2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51255754
tert-butyl N-[2-[4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916963
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866719
1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 108536488
(3,4-difluorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]methanone
CID 55586065
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
(2,3-dimethylquinoxalin-6-yl)-piperazin-1-ylmethanone
CID 39283599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate (CID 108532861) is tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate is Cc1nc2ccc(C(=O)N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)cc2nc1C.
What is the InChIKey of tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is SYRMXPYXOZTDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-14-15(2)25-18-12-16(6-7-17(18)24-14)20(29)27-10-8-26(9-11-27)19(28)13-23-21(30)31-22(3,4)5/h6-7,12H,8-11,13H2,1-5H3,(H,23,30).
What are the key properties of tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 427.51 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108532861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).