cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C41H45N5O5 — CID 135974972

IUPACcyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CCCCN3C(=O)C(Cc3ccccc3)NC(=O)OC3CCCCC3)cc2)c1
InChIInChI=1S/C41H45N5O5/c1-28-16-23-37(47)34(25-28)38-31(27-45(2)44-38)20-17-29-18-21-32(22-19-29)42-39(48)36-15-9-10-24-46(36)40(49)35(26-30-11-5-3-6-12-30)43-41(50)51-33-13-7-4-8-14-33/h3,5-6,11-12,16,18-19,21-23,25,27,33,35-36,47H,4,7-10,13-15,24,26H2,1-2H3,(H,42,48)(H,43,50)
InChIKeyJUUZWPMGPIPUCL-UHFFFAOYSA-N
MW687.84 g/mol
LogP6.49
Rot. Bonds8

About cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 135974972) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol. Its IUPAC name is cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID135974972
Molecular FormulaC41H45N5O5
Molecular Weight687.84 g/mol
Exact Mass687.34
IUPAC Namecyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CCCCN3C(=O)C(Cc3ccccc3)NC(=O)OC3CCCCC3)cc2)c1
InChIInChI=1S/C41H45N5O5/c1-28-16-23-37(47)34(25-28)38-31(27-45(2)44-38)20-17-29-18-21-32(22-19-29)42-39(48)36-15-9-10-24-46(36)40(49)35(26-30-11-5-3-6-12-30)43-41(50)51-33-13-7-4-8-14-33/h3,5-6,11-12,16,18-19,21-23,25,27,33,35-36,47H,4,7-10,13-15,24,26H2,1-2H3,(H,42,48)(H,43,50)
InChIKeyJUUZWPMGPIPUCL-UHFFFAOYSA-N
XLogP6.49
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide
CID 143659066
1-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide
CID 135975024
tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 135974977
tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate
CID 135974967
tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 135975006
tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate
CID 135975026
lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate
CID 159507161
tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate
CID 135974983
tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 135974981
(3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane
CID 157130666
tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide
CID 158772884
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide
CID 135956023

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 135974972) is cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CCCCN3C(=O)C(Cc3ccccc3)NC(=O)OC3CCCCC3)cc2)c1.
What is the InChIKey of cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is JUUZWPMGPIPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O5/c1-28-16-23-37(47)34(25-28)38-31(27-45(2)44-38)20-17-29-18-21-32(22-19-29)42-39(48)36-15-9-10-24-46(36)40(49)35(26-30-11-5-3-6-12-30)43-41(50)51-33-13-7-4-8-14-33/h3,5-6,11-12,16,18-19,21-23,25,27,33,35-36,47H,4,7-10,13-15,24,26H2,1-2H3,(H,42,48)(H,43,50).
What are the key properties of cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 687.84 g/mol, XLogP of 6.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 135974972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).