tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H28F3N5O3 — CID 59333297

IUPACtert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)CC1
InChIInChI=1S/C24H28F3N5O3/c1-23(2,3)35-22(34)31-10-7-15(8-11-31)19-14-29-21-20(28-9-4-12-33)30-17-13-16(24(25,26)27)5-6-18(17)32(19)21/h5-7,13-14,33H,4,8-12H2,1-3H3,(H,28,30)
InChIKeyCHOAJEFTAJVIKZ-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.72
Rot. Bonds5

About tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59333297) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59333297
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Nametert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)CC1
InChIInChI=1S/C24H28F3N5O3/c1-23(2,3)35-22(34)31-10-7-15(8-11-31)19-14-29-21-20(28-9-4-12-33)30-17-13-16(24(25,26)27)5-6-18(17)32(19)21/h5-7,13-14,33H,4,8-12H2,1-3H3,(H,28,30)
InChIKeyCHOAJEFTAJVIKZ-UHFFFAOYSA-N
XLogP4.72
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59333297) is tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CHOAJEFTAJVIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-23(2,3)35-22(34)31-10-7-15(8-11-31)19-14-29-21-20(28-9-4-12-33)30-17-13-16(24(25,26)27)5-6-18(17)32(19)21/h5-7,13-14,33H,4,8-12H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 491.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59333297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).