4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide

C28H35N3O3 — CID 44535562

IUPAC4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCCCCc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1
InChIInChI=1S/C28H35N3O3/c1-3-4-5-20-6-8-21(9-7-20)28(33)30-22-13-16-31(17-14-22)19-27(32)24-12-15-29-26-11-10-23(34-2)18-25(24)26/h6-12,15,18,22,27,32H,3-5,13-14,16-17,19H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyVASBUBDUEOOKAV-MHZLTWQESA-N
MW461.61 g/mol
LogP4.51
Rot. Bonds9

About 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide

4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 44535562) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID44535562
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCCCCc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1
InChIInChI=1S/C28H35N3O3/c1-3-4-5-20-6-8-21(9-7-20)28(33)30-22-13-16-31(17-14-22)19-27(32)24-12-15-29-26-11-10-23(34-2)18-25(24)26/h6-12,15,18,22,27,32H,3-5,13-14,16-17,19H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyVASBUBDUEOOKAV-MHZLTWQESA-N
XLogP4.51
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 44535562) is 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide is CCCCc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1.
What is the InChIKey of 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is VASBUBDUEOOKAV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H35N3O3/c1-3-4-5-20-6-8-21(9-7-20)28(33)30-22-13-16-31(17-14-22)19-27(32)24-12-15-29-26-11-10-23(34-2)18-25(24)26/h6-12,15,18,22,27,32H,3-5,13-14,16-17,19H2,1-2H3,(H,30,33)/t27-/m0/s1.
What are the key properties of 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 461.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44535562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).