4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol

C27H30N4O2 — CID 141217518

IUPAC4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol
SMILESCOc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2N2C=CC=CC2)c1
InChIInChI=1S/C27H30N4O2/c1-33-22-14-11-20(17-19-9-12-21(32)13-10-19)25(18-22)29-26-27(31-15-5-2-6-16-31)30-24-8-4-3-7-23(24)28-26/h2-8,11,14-15,18-19,21,32H,9-10,12-13,16-17H2,1H3,(H,28,29)
InChIKeyLUIXIVWVTHEAIT-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.37
Rot. Bonds6

About 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol

4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol (PubChem CID 141217518) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol
PubChem CID141217518
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol
SMILESCOc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2N2C=CC=CC2)c1
InChIInChI=1S/C27H30N4O2/c1-33-22-14-11-20(17-19-9-12-21(32)13-10-19)25(18-22)29-26-27(31-15-5-2-6-16-31)30-24-8-4-3-7-23(24)28-26/h2-8,11,14-15,18-19,21,32H,9-10,12-13,16-17H2,1H3,(H,28,29)
InChIKeyLUIXIVWVTHEAIT-UHFFFAOYSA-N
XLogP5.37
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol (CID 141217518) is 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol is COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2N2C=CC=CC2)c1.
What is the InChIKey of 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol?
The InChIKey is LUIXIVWVTHEAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-33-22-14-11-20(17-19-9-12-21(32)13-10-19)25(18-22)29-26-27(31-15-5-2-6-16-31)30-24-8-4-3-7-23(24)28-26/h2-8,11,14-15,18-19,21,32H,9-10,12-13,16-17H2,1H3,(H,28,29).
What are the key properties of 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol?
4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol has a molecular weight of 442.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-2-[[3-(2H-pyridin-1-yl)quinoxalin-2-yl]amino]phenyl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 141217518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).