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

C26H25ClN4O2 — CID 56514362

IUPAC[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone
SMILESO=C(c1cc2ccccc2nc1N1CCCC1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C26H25ClN4O2/c27-19-7-8-23-22(16-19)29-25(33-23)17-9-13-31(14-10-17)26(32)20-15-18-5-1-2-6-21(18)28-24(20)30-11-3-4-12-30/h1-2,5-8,15-17H,3-4,9-14H2
InChIKeyOBTWROPOHAEXFI-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.65
Rot. Bonds3

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

[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone (PubChem CID 56514362) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone
PubChem CID56514362
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone
SMILESO=C(c1cc2ccccc2nc1N1CCCC1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C26H25ClN4O2/c27-19-7-8-23-22(16-19)29-25(33-23)17-9-13-31(14-10-17)26(32)20-15-18-5-1-2-6-21(18)28-24(20)30-11-3-4-12-30/h1-2,5-8,15-17H,3-4,9-14H2
InChIKeyOBTWROPOHAEXFI-UHFFFAOYSA-N
XLogP5.65
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-cyclobutyloxyphenyl)methanone
CID 86971735
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 55969204
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 55866368
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 55968184
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 71939783
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119856661
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2H-chromen-3-yl)methanone
CID 55767338
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 87020176
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 71891242
[(1S,2R)-2-aminocyclopentyl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 124699476
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone?
The IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone (CID 56514362) is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone is O=C(c1cc2ccccc2nc1N1CCCC1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone?
The InChIKey is OBTWROPOHAEXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c27-19-7-8-23-22(16-19)29-25(33-23)17-9-13-31(14-10-17)26(32)20-15-18-5-1-2-6-21(18)28-24(20)30-11-3-4-12-30/h1-2,5-8,15-17H,3-4,9-14H2.
What are the key properties of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone?
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone has a molecular weight of 460.97 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone is sourced from PubChem (CID 56514362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).