1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C25H29N3O4 — CID 92552705

IUPAC1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc2c(c1)OC[C@H](C(=O)N1CCC3(CC1)NC(=O)c1ccccc1N3)O2
InChIInChI=1S/C25H29N3O4/c1-24(2,3)16-8-9-19-20(14-16)31-15-21(32-19)23(30)28-12-10-25(11-13-28)26-18-7-5-4-6-17(18)22(29)27-25/h4-9,14,21,26H,10-13,15H2,1-3H3,(H,27,29)/t21-/m1/s1
InChIKeyJIAXQCYMNPQMKR-OAQYLSRUSA-N
MW435.52 g/mol
LogP3.30
Rot. Bonds1

About 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 92552705) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID92552705
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc2c(c1)OC[C@H](C(=O)N1CCC3(CC1)NC(=O)c1ccccc1N3)O2
InChIInChI=1S/C25H29N3O4/c1-24(2,3)16-8-9-19-20(14-16)31-15-21(32-19)23(30)28-12-10-25(11-13-28)26-18-7-5-4-6-17(18)22(29)27-25/h4-9,14,21,26H,10-13,15H2,1-3H3,(H,27,29)/t21-/m1/s1
InChIKeyJIAXQCYMNPQMKR-OAQYLSRUSA-N
XLogP3.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 92552705) is 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is CC(C)(C)c1ccc2c(c1)OC[C@H](C(=O)N1CCC3(CC1)NC(=O)c1ccccc1N3)O2.
What is the InChIKey of 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is JIAXQCYMNPQMKR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-24(2,3)16-8-9-19-20(14-16)31-15-21(32-19)23(30)28-12-10-25(11-13-28)26-18-7-5-4-6-17(18)22(29)27-25/h4-9,14,21,26H,10-13,15H2,1-3H3,(H,27,29)/t21-/m1/s1.
What are the key properties of 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 435.52 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 92552705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).