2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one

C25H29N3O3 — CID 11517341

IUPAC2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one
SMILESCOc1cccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c12
InChIInChI=1S/C25H29N3O3/c1-27-24(26-21-7-4-8-22(30-2)23(21)25(27)29)17-9-11-19(12-10-17)31-20-13-15-28(16-14-20)18-5-3-6-18/h4,7-12,18,20H,3,5-6,13-16H2,1-2H3
InChIKeyHVRHVFJBNXLKGN-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.00
Rot. Bonds5

About 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one

2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one (PubChem CID 11517341) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one
PubChem CID11517341
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one
SMILESCOc1cccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c12
InChIInChI=1S/C25H29N3O3/c1-27-24(26-21-7-4-8-22(30-2)23(21)25(27)29)17-9-11-19(12-10-17)31-20-13-15-28(16-14-20)18-5-3-6-18/h4,7-12,18,20H,3,5-6,13-16H2,1-2H3
InChIKeyHVRHVFJBNXLKGN-UHFFFAOYSA-N
XLogP4.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one?
The IUPAC name of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one (CID 11517341) is 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one?
The canonical SMILES for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one is COc1cccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c12.
What is the InChIKey of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one?
The InChIKey is HVRHVFJBNXLKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-27-24(26-21-7-4-8-22(30-2)23(21)25(27)29)17-9-11-19(12-10-17)31-20-13-15-28(16-14-20)18-5-3-6-18/h4,7-12,18,20H,3,5-6,13-16H2,1-2H3.
What are the key properties of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one?
2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one has a molecular weight of 419.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methoxy-3-methylquinazolin-4-one is sourced from PubChem (CID 11517341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).