3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C36H42N4O2 — CID 91513705

IUPAC3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCC(N3CCC(O)CC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C36H42N4O2/c1-2-32(26-11-5-3-6-12-26)38-36(42)34-30-15-9-10-16-33(30)37-35(27-13-7-4-8-14-27)31(34)25-39-21-17-28(18-22-39)40-23-19-29(41)20-24-40/h3-16,28-29,32,41H,2,17-25H2,1H3,(H,38,42)/t32-/m0/s1
InChIKeyJJURRVOKVAIKEC-YTTGMZPUSA-N
MW562.76 g/mol
LogP6.20
Rot. Bonds8

About 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 91513705) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID91513705
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCC(N3CCC(O)CC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C36H42N4O2/c1-2-32(26-11-5-3-6-12-26)38-36(42)34-30-15-9-10-16-33(30)37-35(27-13-7-4-8-14-27)31(34)25-39-21-17-28(18-22-39)40-23-19-29(41)20-24-40/h3-16,28-29,32,41H,2,17-25H2,1H3,(H,38,42)/t32-/m0/s1
InChIKeyJJURRVOKVAIKEC-YTTGMZPUSA-N
XLogP6.20
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
CID 70014474
3-amino-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10762413
3-(morpholin-4-ylmethyl)-2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 91406952
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 10165926
2-phenyl-N-[(1S)-1-phenylpropyl]-3-(tritritiomethoxy)quinoline-4-carboxamide
CID 25261797
2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 10189007
3-(ethylsulfonylamino)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 23649246
N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10165563
N-[(1S)-1-cyclohexylethyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10301364
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;3-hydroxy-2-phenylquinoline-4-carboxylic acid;1-phenylpropan-1-amine
CID 158520484
(E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid
CID 69450239

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 91513705) is 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCC(N3CCC(O)CC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is JJURRVOKVAIKEC-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-2-32(26-11-5-3-6-12-26)38-36(42)34-30-15-9-10-16-33(30)37-35(27-13-7-4-8-14-27)31(34)25-39-21-17-28(18-22-39)40-23-19-29(41)20-24-40/h3-16,28-29,32,41H,2,17-25H2,1H3,(H,38,42)/t32-/m0/s1.
What are the key properties of 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 562.76 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 91513705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).