6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C25H24BrN3O4 — CID 59144648

IUPAC6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCOc1cc2c(OC)cccc2cc1C(=O)N1CCC2(CC1)NC(=O)c1cc(Br)ccc1N2
InChIInChI=1S/C25H24BrN3O4/c1-32-21-5-3-4-15-12-19(22(33-2)14-17(15)21)24(31)29-10-8-25(9-11-29)27-20-7-6-16(26)13-18(20)23(30)28-25/h3-7,12-14,27H,8-11H2,1-2H3,(H,28,30)
InChIKeyRCKYXVNPJXZFLU-UHFFFAOYSA-N
MW510.39 g/mol
LogP4.41
Rot. Bonds3

About 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 59144648) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID59144648
Molecular FormulaC25H24BrN3O4
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC Name6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCOc1cc2c(OC)cccc2cc1C(=O)N1CCC2(CC1)NC(=O)c1cc(Br)ccc1N2
InChIInChI=1S/C25H24BrN3O4/c1-32-21-5-3-4-15-12-19(22(33-2)14-17(15)21)24(31)29-10-8-25(9-11-29)27-20-7-6-16(26)13-18(20)23(30)28-25/h3-7,12-14,27H,8-11H2,1-2H3,(H,28,30)
InChIKeyRCKYXVNPJXZFLU-UHFFFAOYSA-N
XLogP4.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 59144648) is 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is COc1cc2c(OC)cccc2cc1C(=O)N1CCC2(CC1)NC(=O)c1cc(Br)ccc1N2.
What is the InChIKey of 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is RCKYXVNPJXZFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-32-21-5-3-4-15-12-19(22(33-2)14-17(15)21)24(31)29-10-8-25(9-11-29)27-20-7-6-16(26)13-18(20)23(30)28-25/h3-7,12-14,27H,8-11H2,1-2H3,(H,28,30).
What are the key properties of 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 510.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).