3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one

C25H29N3O3 — CID 23151323

IUPAC3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one
SMILESCOc1ccc2c(=O)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(C)nc2c1
InChIInChI=1S/C25H29N3O3/c1-17-26-24-16-22(30-2)10-11-23(24)25(29)28(17)19-6-8-20(9-7-19)31-21-12-14-27(15-13-21)18-4-3-5-18/h6-11,16,18,21H,3-5,12-15H2,1-2H3
InChIKeyKRBPBDKNTPVHRB-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.10
Rot. Bonds5

About 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one

3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one (PubChem CID 23151323) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one
PubChem CID23151323
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one
SMILESCOc1ccc2c(=O)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(C)nc2c1
InChIInChI=1S/C25H29N3O3/c1-17-26-24-16-22(30-2)10-11-23(24)25(29)28(17)19-6-8-20(9-7-19)31-21-12-14-27(15-13-21)18-4-3-5-18/h6-11,16,18,21H,3-5,12-15H2,1-2H3
InChIKeyKRBPBDKNTPVHRB-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one?
The IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one (CID 23151323) is 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one?
The canonical SMILES for 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one is COc1ccc2c(=O)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(C)nc2c1.
What is the InChIKey of 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one?
The InChIKey is KRBPBDKNTPVHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-26-24-16-22(30-2)10-11-23(24)25(29)28(17)19-6-8-20(9-7-19)31-21-12-14-27(15-13-21)18-4-3-5-18/h6-11,16,18,21H,3-5,12-15H2,1-2H3.
What are the key properties of 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one?
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one has a molecular weight of 419.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-7-methoxy-2-methylquinazolin-4-one is sourced from PubChem (CID 23151323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).