tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C31H38N6O5 — CID 89447462

IUPACtert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc3c2)c1
InChIInChI=1S/C31H38N6O5/c1-31(2,3)42-30(39)35-10-8-22(9-11-35)37-20-21(18-33-37)29-19-32-27-7-6-23(16-28(27)34-29)36(12-13-38)24-14-25(40-4)17-26(15-24)41-5/h6-7,14-20,22,38H,8-13H2,1-5H3
InChIKeySRQIALHPCHADMP-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 89447462) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID89447462
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Nametert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc3c2)c1
InChIInChI=1S/C31H38N6O5/c1-31(2,3)42-30(39)35-10-8-22(9-11-35)37-20-21(18-33-37)29-19-32-27-7-6-23(16-28(27)34-29)36(12-13-38)24-14-25(40-4)17-26(15-24)41-5/h6-7,14-20,22,38H,8-13H2,1-5H3
InChIKeySRQIALHPCHADMP-UHFFFAOYSA-N
XLogP5.21
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-(N-[3-(1-tert-butylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
CID 161085486
tert-butyl 4-[4-[6-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 159468850
2-[3-(2-fluoroethoxy)-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino]ethanol
CID 89447385
2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 89447210
tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90288181
tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine
CID 160927025
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-(2-aminoethyl)-2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)acetamide
CID 67467276
tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
CID 153180333
4-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethylamino]cyclohexane-1-sulfonamide
CID 122645064
N-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122643971
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 89447462) is tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc3c2)c1.
What is the InChIKey of tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SRQIALHPCHADMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-31(2,3)42-30(39)35-10-8-22(9-11-35)37-20-21(18-33-37)29-19-32-27-7-6-23(16-28(27)34-29)36(12-13-38)24-14-25(40-4)17-26(15-24)41-5/h6-7,14-20,22,38H,8-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89447462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).