[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone

C24H22ClN3O2 — CID 55866368

IUPAC[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
SMILESCc1ccc2cc(C(=O)N3CCC(c4nc5cc(Cl)ccc5o4)CC3)c(C)nc2c1
InChIInChI=1S/C24H22ClN3O2/c1-14-3-4-17-12-19(15(2)26-20(17)11-14)24(29)28-9-7-16(8-10-28)23-27-21-13-18(25)5-6-22(21)30-23/h3-6,11-13,16H,7-10H2,1-2H3
InChIKeyCASZHXZIGSZZPM-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.67
Rot. Bonds2

About [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone

[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone (PubChem CID 55866368) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
PubChem CID55866368
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
SMILESCc1ccc2cc(C(=O)N3CCC(c4nc5cc(Cl)ccc5o4)CC3)c(C)nc2c1
InChIInChI=1S/C24H22ClN3O2/c1-14-3-4-17-12-19(15(2)26-20(17)11-14)24(29)28-9-7-16(8-10-28)23-27-21-13-18(25)5-6-22(21)30-23/h3-6,11-13,16H,7-10H2,1-2H3
InChIKeyCASZHXZIGSZZPM-UHFFFAOYSA-N
XLogP5.67
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone?
The IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone (CID 55866368) is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone is Cc1ccc2cc(C(=O)N3CCC(c4nc5cc(Cl)ccc5o4)CC3)c(C)nc2c1.
What is the InChIKey of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone?
The InChIKey is CASZHXZIGSZZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-14-3-4-17-12-19(15(2)26-20(17)11-14)24(29)28-9-7-16(8-10-28)23-27-21-13-18(25)5-6-22(21)30-23/h3-6,11-13,16H,7-10H2,1-2H3.
What are the key properties of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone?
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone has a molecular weight of 419.91 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone is sourced from PubChem (CID 55866368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).