4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol

C28H30N6O3 — CID 89447547

IUPAC4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol
SMILESCOc1cc(OC)cc(N(CC#CC2(O)CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H30N6O3/c1-33-19-20(17-31-33)27-18-30-25-6-5-21(15-26(25)32-27)34(12-4-7-28(35)8-10-29-11-9-28)22-13-23(36-2)16-24(14-22)37-3/h5-6,13-19,29,35H,8-12H2,1-3H3
InChIKeyDNIRANACJWUPII-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.30
Rot. Bonds6

About 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol

4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol (PubChem CID 89447547) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol
PubChem CID89447547
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol
SMILESCOc1cc(OC)cc(N(CC#CC2(O)CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H30N6O3/c1-33-19-20(17-31-33)27-18-30-25-6-5-21(15-26(25)32-27)34(12-4-7-28(35)8-10-29-11-9-28)22-13-23(36-2)16-24(14-22)37-3/h5-6,13-19,29,35H,8-12H2,1-3H3
InChIKeyDNIRANACJWUPII-UHFFFAOYSA-N
XLogP3.30
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol?
The IUPAC name of 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol (CID 89447547) is 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol.
What is the SMILES notation for 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol?
The canonical SMILES for 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol is COc1cc(OC)cc(N(CC#CC2(O)CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol?
The InChIKey is DNIRANACJWUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-33-19-20(17-31-33)27-18-30-25-6-5-21(15-26(25)32-27)34(12-4-7-28(35)8-10-29-11-9-28)22-13-23(36-2)16-24(14-22)37-3/h5-6,13-19,29,35H,8-12H2,1-3H3.
What are the key properties of 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol?
4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol has a molecular weight of 498.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidin-4-ol is sourced from PubChem (CID 89447547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).