methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate

C28H26F3N3O3 — CID 166476668

IUPACmethyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate
SMILESCOC(=O)c1cc2nc(NC(C)c3cccc(C(F)(F)F)c3C)c3cc(C4=CCOCC4)ccc3n2c1
InChIInChI=1S/C28H26F3N3O3/c1-16-21(5-4-6-23(16)28(29,30)31)17(2)32-26-22-13-19(18-9-11-37-12-10-18)7-8-24(22)34-15-20(27(35)36-3)14-25(34)33-26/h4-9,13-15,17H,10-12H2,1-3H3,(H,32,33)
InChIKeyQXKNGDPWOQRLBX-UHFFFAOYSA-N
MW509.53 g/mol
LogP6.58
Rot. Bonds5

About methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate

methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate (PubChem CID 166476668) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate
PubChem CID166476668
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Namemethyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate
SMILESCOC(=O)c1cc2nc(NC(C)c3cccc(C(F)(F)F)c3C)c3cc(C4=CCOCC4)ccc3n2c1
InChIInChI=1S/C28H26F3N3O3/c1-16-21(5-4-6-23(16)28(29,30)31)17(2)32-26-22-13-19(18-9-11-37-12-10-18)7-8-24(22)34-15-20(27(35)36-3)14-25(34)33-26/h4-9,13-15,17H,10-12H2,1-3H3,(H,32,33)
InChIKeyQXKNGDPWOQRLBX-UHFFFAOYSA-N
XLogP6.58
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate?
The IUPAC name of methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate (CID 166476668) is methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate.
What is the SMILES notation for methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate?
The canonical SMILES for methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate is COC(=O)c1cc2nc(NC(C)c3cccc(C(F)(F)F)c3C)c3cc(C4=CCOCC4)ccc3n2c1.
What is the InChIKey of methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate?
The InChIKey is QXKNGDPWOQRLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-16-21(5-4-6-23(16)28(29,30)31)17(2)32-26-22-13-19(18-9-11-37-12-10-18)7-8-24(22)34-15-20(27(35)36-3)14-25(34)33-26/h4-9,13-15,17H,10-12H2,1-3H3,(H,32,33).
What are the key properties of methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate?
methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,6-dihydro-2H-pyran-4-yl)-5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrrolo[1,2-a]quinazoline-2-carboxylate is sourced from PubChem (CID 166476668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).