N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine

C27H32N6O — CID 142398564

IUPACN,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(-c3ccc4ncc5nnc(C6CCOCC6)n5c4c3)cc2)CC1
InChIInChI=1S/C27H32N6O/c1-31(2)22-9-13-32(14-10-22)23-6-3-19(4-7-23)21-5-8-24-25(17-21)33-26(18-28-24)29-30-27(33)20-11-15-34-16-12-20/h3-8,17-18,20,22H,9-16H2,1-2H3
InChIKeyGVOPHBLFQSQVLY-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.37
Rot. Bonds4

About N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine

N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine (PubChem CID 142398564) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine
PubChem CID142398564
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(-c3ccc4ncc5nnc(C6CCOCC6)n5c4c3)cc2)CC1
InChIInChI=1S/C27H32N6O/c1-31(2)22-9-13-32(14-10-22)23-6-3-19(4-7-23)21-5-8-24-25(17-21)33-26(18-28-24)29-30-27(33)20-11-15-34-16-12-20/h3-8,17-18,20,22H,9-16H2,1-2H3
InChIKeyGVOPHBLFQSQVLY-UHFFFAOYSA-N
XLogP4.37
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine?
The IUPAC name of N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine (CID 142398564) is N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine?
The canonical SMILES for N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine is CN(C)C1CCN(c2ccc(-c3ccc4ncc5nnc(C6CCOCC6)n5c4c3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine?
The InChIKey is GVOPHBLFQSQVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-31(2)22-9-13-32(14-10-22)23-6-3-19(4-7-23)21-5-8-24-25(17-21)33-26(18-28-24)29-30-27(33)20-11-15-34-16-12-20/h3-8,17-18,20,22H,9-16H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine?
N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine has a molecular weight of 456.59 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine is sourced from PubChem (CID 142398564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).