3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol

C31H35N3O — CID 59644267

IUPAC3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol
SMILESCc1cc(Nc2cccc(C(O)CCN3CCC(Cc4ccccc4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C31H35N3O/c1-23-20-30(28-12-5-6-13-29(28)32-23)33-27-11-7-10-26(22-27)31(35)16-19-34-17-14-25(15-18-34)21-24-8-3-2-4-9-24/h2-13,20,22,25,31,35H,14-19,21H2,1H3,(H,32,33)
InChIKeyCZJZHGYBQKKVMT-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.67
Rot. Bonds8

About 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol

3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol (PubChem CID 59644267) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol
PubChem CID59644267
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol
SMILESCc1cc(Nc2cccc(C(O)CCN3CCC(Cc4ccccc4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C31H35N3O/c1-23-20-30(28-12-5-6-13-29(28)32-23)33-27-11-7-10-26(22-27)31(35)16-19-34-17-14-25(15-18-34)21-24-8-3-2-4-9-24/h2-13,20,22,25,31,35H,14-19,21H2,1H3,(H,32,33)
InChIKeyCZJZHGYBQKKVMT-UHFFFAOYSA-N
XLogP6.67
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol (CID 59644267) is 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol is Cc1cc(Nc2cccc(C(O)CCN3CCC(Cc4ccccc4)CC3)c2)c2ccccc2n1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol?
The InChIKey is CZJZHGYBQKKVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c1-23-20-30(28-12-5-6-13-29(28)32-23)33-27-11-7-10-26(22-27)31(35)16-19-34-17-14-25(15-18-34)21-24-8-3-2-4-9-24/h2-13,20,22,25,31,35H,14-19,21H2,1H3,(H,32,33).
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol?
3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol has a molecular weight of 465.64 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol is sourced from PubChem (CID 59644267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).