1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid

C36H43N3O5 — CID 58201590

IUPAC1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCN(CCN1CCC(OC(=O)Cc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C36H43N3O5/c1-37(35(41)29-13-11-27(12-14-29)26-39-19-15-30(16-20-39)36(42)43)23-24-38-21-17-32(18-22-38)44-34(40)25-31-9-5-6-10-33(31)28-7-3-2-4-8-28/h2-14,30,32H,15-26H2,1H3,(H,42,43)
InChIKeySNWREFAGLLUHAF-UHFFFAOYSA-N
MW597.76 g/mol
LogP4.97
Rot. Bonds11

About 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 58201590) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID58201590
Molecular FormulaC36H43N3O5
Molecular Weight597.76 g/mol
Exact Mass597.32
IUPAC Name1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCN(CCN1CCC(OC(=O)Cc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C36H43N3O5/c1-37(35(41)29-13-11-27(12-14-29)26-39-19-15-30(16-20-39)36(42)43)23-24-38-21-17-32(18-22-38)44-34(40)25-31-9-5-6-10-33(31)28-7-3-2-4-8-28/h2-14,30,32H,15-26H2,1H3,(H,42,43)
InChIKeySNWREFAGLLUHAF-UHFFFAOYSA-N
XLogP4.97
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

[1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
CID 159239128
[1-[2-[benzyl(methyl)amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
CID 58514272
ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate
CID 57459432
[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984903
[1-[2-[[4-[[4-[(2-amino-2-oxoethyl)carbamoyl]piperidin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11856913
[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 175096225
[1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984337
(1-butylpiperidin-4-yl) 2-(2-phenylphenyl)acetate
CID 59600654
[1-[2-[[4-[(cyclopropanecarbonylamino)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984840
[2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
CID 175381748
[1-[2-[[4-[(2-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11284835
[1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145281904

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid (CID 58201590) is 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid is CN(CCN1CCC(OC(=O)Cc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is SNWREFAGLLUHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-37(35(41)29-13-11-27(12-14-29)26-39-19-15-30(16-20-39)36(42)43)23-24-38-21-17-32(18-22-38)44-34(40)25-31-9-5-6-10-33(31)28-7-3-2-4-8-28/h2-14,30,32H,15-26H2,1H3,(H,42,43).
What are the key properties of 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 597.76 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58201590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).