tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate

C41H58N6O6Si — CID 123622665

IUPACtert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate
SMILESCOc1cc(OC)cc(N(CCCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(-c4ccnc(C(=O)NCCCCCNC(=O)OC(C)(C)C)c4)nc3c2)c1
InChIInChI=1S/C41H58N6O6Si/c1-40(2,3)53-39(49)44-19-13-11-12-18-43-38(48)36-23-29(17-20-42-36)37-28-45-34-16-15-30(26-35(34)46-37)47(21-14-22-52-54(9,10)41(4,5)6)31-24-32(50-7)27-33(25-31)51-8/h15-17,20,23-28H,11-14,18-19,21-22H2,1-10H3,(H,43,48)(H,44,49)
InChIKeyNPORUJQUIRTHJN-UHFFFAOYSA-N
MW759.04 g/mol
LogP8.68
Rot. Bonds17

About tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate

tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate (PubChem CID 123622665) has the molecular formula C41H58N6O6Si and a molecular weight of 759.04 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate
PubChem CID123622665
Molecular FormulaC41H58N6O6Si
Molecular Weight759.04 g/mol
Exact Mass758.42
IUPAC Nametert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate
SMILESCOc1cc(OC)cc(N(CCCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(-c4ccnc(C(=O)NCCCCCNC(=O)OC(C)(C)C)c4)nc3c2)c1
InChIInChI=1S/C41H58N6O6Si/c1-40(2,3)53-39(49)44-19-13-11-12-18-43-38(48)36-23-29(17-20-42-36)37-28-45-34-16-15-30(26-35(34)46-37)47(21-14-22-52-54(9,10)41(4,5)6)31-24-32(50-7)27-33(25-31)51-8/h15-17,20,23-28H,11-14,18-19,21-22H2,1-10H3,(H,43,48)(H,44,49)
InChIKeyNPORUJQUIRTHJN-UHFFFAOYSA-N
XLogP8.68
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide
CID 123165019
N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine
CID 89446985
tert-butyl N-[5-[7-[3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]quinoxalin-2-yl]-2-pyridinyl]carbamate
CID 71526371
2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol
CID 89447072
tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
CID 153180333
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
CID 161085486
tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 89447462
7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166642476
2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 89447210
2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 118014706
N-(3,5-dimethoxyphenyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]-N-propylquinoxalin-6-amine
CID 122644066

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate (CID 123622665) is tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate is COc1cc(OC)cc(N(CCCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(-c4ccnc(C(=O)NCCCCCNC(=O)OC(C)(C)C)c4)nc3c2)c1.
What is the InChIKey of tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate?
The InChIKey is NPORUJQUIRTHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O6Si/c1-40(2,3)53-39(49)44-19-13-11-12-18-43-38(48)36-23-29(17-20-42-36)37-28-45-34-16-15-30(26-35(34)46-37)47(21-14-22-52-54(9,10)41(4,5)6)31-24-32(50-7)27-33(25-31)51-8/h15-17,20,23-28H,11-14,18-19,21-22H2,1-10H3,(H,43,48)(H,44,49).
What are the key properties of tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate has a molecular weight of 759.04 g/mol, XLogP of 8.68, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyridine-2-carbonyl]amino]pentyl]carbamate is sourced from PubChem (CID 123622665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).