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;hydrochloride

C33H47ClN8O3 — CID 134155819

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;hydrochloride
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1.Cl
InChIInChI=1S/C33H46N8O3.ClH/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;1H
InChIKeyDVPPIEKCFZHWMT-UHFFFAOYSA-N
MW639.25 g/mol
LogP4.07
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;hydrochloride

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;hydrochloride (PubChem CID 134155819) has the molecular formula C33H47ClN8O3 and a molecular weight of 639.25 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;hydrochloride.

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;hydrochloride
PubChem CID134155819
Molecular FormulaC33H47ClN8O3
Molecular Weight639.25 g/mol
Exact Mass638.35
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;hydrochloride
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1.Cl
InChIInChI=1S/C33H46N8O3.ClH/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;1H
InChIKeyDVPPIEKCFZHWMT-UHFFFAOYSA-N
XLogP4.07
TPSA104.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.25
LogP ≤ 54.07
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 134155819) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1.Cl.
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;hydrochloride?
The InChIKey is DVPPIEKCFZHWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O3.ClH/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;1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 639.25 g/mol, XLogP of 4.07, 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;hydrochloride is sourced from PubChem (CID 134155819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).