2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol

C33H46N8O3 — CID 89447168

IUPAC2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1
InChIInChI=1S/C33H46N8O3/c1-25(2)34-8-11-41(28-18-29(43-3)21-30(19-28)44-4)27-6-7-31-32(20-27)37-33(23-35-31)26-22-36-40(24-26)10-5-9-38-12-14-39(15-13-38)16-17-42/h6-7,18-25,34,42H,5,8-17H2,1-4H3
InChIKeyKXSVTQYXRGDXLW-UHFFFAOYSA-N
MW602.78 g/mol
LogP3.65
Rot. Bonds15

About 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol

2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol (PubChem CID 89447168) has the molecular formula C33H46N8O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol
PubChem CID89447168
Molecular FormulaC33H46N8O3
Molecular Weight602.78 g/mol
Exact Mass602.37
IUPAC Name2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1
InChIInChI=1S/C33H46N8O3/c1-25(2)34-8-11-41(28-18-29(43-3)21-30(19-28)44-4)27-6-7-31-32(20-27)37-33(23-35-31)26-22-36-40(24-26)10-5-9-38-12-14-39(15-13-38)16-17-42/h6-7,18-25,34,42H,5,8-17H2,1-4H3
InChIKeyKXSVTQYXRGDXLW-UHFFFAOYSA-N
XLogP3.65
TPSA104.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol (CID 89447168) is 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1.
What is the InChIKey of 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol?
The InChIKey is KXSVTQYXRGDXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O3/c1-25(2)34-8-11-41(28-18-29(43-3)21-30(19-28)44-4)27-6-7-31-32(20-27)37-33(23-35-31)26-22-36-40(24-26)10-5-9-38-12-14-39(15-13-38)16-17-42/h6-7,18-25,34,42H,5,8-17H2,1-4H3.
What are the key properties of 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol?
2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol has a molecular weight of 602.78 g/mol, XLogP of 3.65, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 89447168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).