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

C34H49ClN8O3 — CID 134147714

IUPAC3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCCO)CC5)c4)nc3c2)c1.Cl
InChIInChI=1S/C34H48N8O3.ClH/c1-26(2)35-9-13-42(29-19-30(44-3)22-31(20-29)45-4)28-7-8-32-33(21-28)38-34(24-36-32)27-23-37-41(25-27)12-5-10-39-14-16-40(17-15-39)11-6-18-43;/h7-8,19-26,35,43H,5-6,9-18H2,1-4H3;1H
InChIKeyUYBSQQSMJGVGJW-UHFFFAOYSA-N
MW653.27 g/mol
LogP4.46
Rot. Bonds16

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

3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride (PubChem CID 134147714) has the molecular formula C34H49ClN8O3 and a molecular weight of 653.27 g/mol. Its IUPAC name is 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride
PubChem CID134147714
Molecular FormulaC34H49ClN8O3
Molecular Weight653.27 g/mol
Exact Mass652.36
IUPAC Name3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCCO)CC5)c4)nc3c2)c1.Cl
InChIInChI=1S/C34H48N8O3.ClH/c1-26(2)35-9-13-42(29-19-30(44-3)22-31(20-29)45-4)28-7-8-32-33(21-28)38-34(24-36-32)27-23-37-41(25-27)12-5-10-39-14-16-40(17-15-39)11-6-18-43;/h7-8,19-26,35,43H,5-6,9-18H2,1-4H3;1H
InChIKeyUYBSQQSMJGVGJW-UHFFFAOYSA-N
XLogP4.46
TPSA104.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.27
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride?
The IUPAC name of 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride (CID 134147714) is 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCCO)CC5)c4)nc3c2)c1.Cl.
What is the InChIKey of 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride?
The InChIKey is UYBSQQSMJGVGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O3.ClH/c1-26(2)35-9-13-42(29-19-30(44-3)22-31(20-29)45-4)28-7-8-32-33(21-28)38-34(24-36-32)27-23-37-41(25-27)12-5-10-39-14-16-40(17-15-39)11-6-18-43;/h7-8,19-26,35,43H,5-6,9-18H2,1-4H3;1H.
What are the key properties of 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride?
3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride has a molecular weight of 653.27 g/mol, XLogP of 4.46, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]propan-1-ol;hydrochloride is sourced from PubChem (CID 134147714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).