[4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone

C36H42N4O2 — CID 59644348

IUPAC[4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)N4CCCCC4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C36H42N4O2/c1-28-25-34(32-15-6-7-16-33(32)37-28)38-30-13-10-14-31(26-30)42-24-23-39-21-17-36(18-22-39,27-29-11-4-2-5-12-29)35(41)40-19-8-3-9-20-40/h2,4-7,10-16,25-26H,3,8-9,17-24,27H2,1H3,(H,37,38)
InChIKeyXQNQCMDIWSPMNV-UHFFFAOYSA-N
MW562.76 g/mol
LogP7.00
Rot. Bonds9

About [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone

[4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 59644348) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone
PubChem CID59644348
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name[4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)N4CCCCC4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C36H42N4O2/c1-28-25-34(32-15-6-7-16-33(32)37-28)38-30-13-10-14-31(26-30)42-24-23-39-21-17-36(18-22-39,27-29-11-4-2-5-12-29)35(41)40-19-8-3-9-20-40/h2,4-7,10-16,25-26H,3,8-9,17-24,27H2,1H3,(H,37,38)
InChIKeyXQNQCMDIWSPMNV-UHFFFAOYSA-N
XLogP7.00
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone (CID 59644348) is [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone is Cc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)N4CCCCC4)CC3)c2)c2ccccc2n1.
What is the InChIKey of [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is XQNQCMDIWSPMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-28-25-34(32-15-6-7-16-33(32)37-28)38-30-13-10-14-31(26-30)42-24-23-39-21-17-36(18-22-39,27-29-11-4-2-5-12-29)35(41)40-19-8-3-9-20-40/h2,4-7,10-16,25-26H,3,8-9,17-24,27H2,1H3,(H,37,38).
What are the key properties of [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone?
[4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 562.76 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 59644348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).