N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine

C26H28N4O2 — CID 141217520

IUPACN-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2N2C=CC=CC2)c1
InChIInChI=1S/C26H28N4O2/c1-31-21-10-9-20(17-19-11-15-32-16-12-19)24(18-21)28-25-26(30-13-5-2-6-14-30)29-23-8-4-3-7-22(23)27-25/h2-10,13,18-19H,11-12,14-17H2,1H3,(H,27,28)
InChIKeyNMRIZHQSMKYNCM-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.24
Rot. Bonds6

About N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine

N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine (PubChem CID 141217520) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine.

Molecular Properties

Compound NameN-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine
PubChem CID141217520
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2N2C=CC=CC2)c1
InChIInChI=1S/C26H28N4O2/c1-31-21-10-9-20(17-19-11-15-32-16-12-19)24(18-21)28-25-26(30-13-5-2-6-14-30)29-23-8-4-3-7-22(23)27-25/h2-10,13,18-19H,11-12,14-17H2,1H3,(H,27,28)
InChIKeyNMRIZHQSMKYNCM-UHFFFAOYSA-N
XLogP5.24
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine?
The IUPAC name of N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine (CID 141217520) is N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine.
What is the SMILES notation for N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine?
The canonical SMILES for N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine is COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2N2C=CC=CC2)c1.
What is the InChIKey of N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine?
The InChIKey is NMRIZHQSMKYNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-31-21-10-9-20(17-19-11-15-32-16-12-19)24(18-21)28-25-26(30-13-5-2-6-14-30)29-23-8-4-3-7-22(23)27-25/h2-10,13,18-19H,11-12,14-17H2,1H3,(H,27,28).
What are the key properties of N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine?
N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine has a molecular weight of 428.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-2-(oxan-4-ylmethyl)phenyl]-3-(2H-pyridin-1-yl)quinoxalin-2-amine is sourced from PubChem (CID 141217520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).