5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline

C28H26ClN3O — CID 53348046

IUPAC5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline
SMILESClc1cc2c(c3ncccc13)ON(C1CCN(Cc3ccc(-c4ccccc4)cc3)CC1)C2
InChIInChI=1S/C28H26ClN3O/c29-26-17-23-19-32(33-28(23)27-25(26)7-4-14-30-27)24-12-15-31(16-13-24)18-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-11,14,17,24H,12-13,15-16,18-19H2
InChIKeyKZTRSZLIJNIRDO-UHFFFAOYSA-N
MW455.99 g/mol
LogP6.33
Rot. Bonds4

About 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline

5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline (PubChem CID 53348046) has the molecular formula C28H26ClN3O and a molecular weight of 455.99 g/mol. Its IUPAC name is 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline.

Molecular Properties

Compound Name5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline
PubChem CID53348046
Molecular FormulaC28H26ClN3O
Molecular Weight455.99 g/mol
Exact Mass455.18
IUPAC Name5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline
SMILESClc1cc2c(c3ncccc13)ON(C1CCN(Cc3ccc(-c4ccccc4)cc3)CC1)C2
InChIInChI=1S/C28H26ClN3O/c29-26-17-23-19-32(33-28(23)27-25(26)7-4-14-30-27)24-12-15-31(16-13-24)18-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-11,14,17,24H,12-13,15-16,18-19H2
InChIKeyKZTRSZLIJNIRDO-UHFFFAOYSA-N
XLogP6.33
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline?
The IUPAC name of 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline (CID 53348046) is 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline.
What is the SMILES notation for 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline?
The canonical SMILES for 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline is Clc1cc2c(c3ncccc13)ON(C1CCN(Cc3ccc(-c4ccccc4)cc3)CC1)C2.
What is the InChIKey of 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline?
The InChIKey is KZTRSZLIJNIRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O/c29-26-17-23-19-32(33-28(23)27-25(26)7-4-14-30-27)24-12-15-31(16-13-24)18-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-11,14,17,24H,12-13,15-16,18-19H2.
What are the key properties of 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline?
5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline has a molecular weight of 455.99 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3H-[1,2]oxazolo[4,5-h]quinoline is sourced from PubChem (CID 53348046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).