1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C26H24F3N3O5 — CID 59144453

IUPAC1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(OC(F)(F)F)ccc2N3)cc2c(OC)cccc12
InChIInChI=1S/C26H24F3N3O5/c1-35-21-5-3-4-17-18(21)12-15(13-22(17)36-2)24(34)32-10-8-25(9-11-32)30-20-7-6-16(37-26(27,28)29)14-19(20)23(33)31-25/h3-7,12-14,30H,8-11H2,1-2H3,(H,31,33)
InChIKeyURKUZMCTYDSPQN-UHFFFAOYSA-N
MW515.49 g/mol
LogP4.54
Rot. Bonds4

About 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 59144453) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID59144453
Molecular FormulaC26H24F3N3O5
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Name1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(OC(F)(F)F)ccc2N3)cc2c(OC)cccc12
InChIInChI=1S/C26H24F3N3O5/c1-35-21-5-3-4-17-18(21)12-15(13-22(17)36-2)24(34)32-10-8-25(9-11-32)30-20-7-6-16(37-26(27,28)29)14-19(20)23(33)31-25/h3-7,12-14,30H,8-11H2,1-2H3,(H,31,33)
InChIKeyURKUZMCTYDSPQN-UHFFFAOYSA-N
XLogP4.54
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 59144453) is 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(OC(F)(F)F)ccc2N3)cc2c(OC)cccc12.
What is the InChIKey of 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is URKUZMCTYDSPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c1-35-21-5-3-4-17-18(21)12-15(13-22(17)36-2)24(34)32-10-8-25(9-11-32)30-20-7-6-16(37-26(27,28)29)14-19(20)23(33)31-25/h3-7,12-14,30H,8-11H2,1-2H3,(H,31,33).
What are the key properties of 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 515.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-(trifluoromethoxy)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).