N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide

C36H50N4O5 — CID 59925474

IUPACN-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)COc1ccc(NOO)cc1)C1CCN(C[C@H]2CC(N(C(C)=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C36H50N4O5/c1-3-20-39(36(42)26-44-34-16-14-30(15-17-34)37-45-43)31-18-21-38(22-19-31)25-29-23-33(24-35(29)28-10-6-4-7-11-28)40(27(2)41)32-12-8-5-9-13-32/h3-4,6-7,10-11,14-17,29,31-33,35,37,43H,1,5,8-9,12-13,18-26H2,2H3/t29-,33?,35-/m1/s1
InChIKeyRAEPQLOVXOICST-MXUZRRSASA-N
MW618.82 g/mol
LogP6.10
Rot. Bonds13

About N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide

N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide (PubChem CID 59925474) has the molecular formula C36H50N4O5 and a molecular weight of 618.82 g/mol. Its IUPAC name is N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide
PubChem CID59925474
Molecular FormulaC36H50N4O5
Molecular Weight618.82 g/mol
Exact Mass618.38
IUPAC NameN-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)COc1ccc(NOO)cc1)C1CCN(C[C@H]2CC(N(C(C)=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C36H50N4O5/c1-3-20-39(36(42)26-44-34-16-14-30(15-17-34)37-45-43)31-18-21-38(22-19-31)25-29-23-33(24-35(29)28-10-6-4-7-11-28)40(27(2)41)32-12-8-5-9-13-32/h3-4,6-7,10-11,14-17,29,31-33,35,37,43H,1,5,8-9,12-13,18-26H2,2H3/t29-,33?,35-/m1/s1
InChIKeyRAEPQLOVXOICST-MXUZRRSASA-N
XLogP6.10
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide 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

[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18345135
1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea
CID 18345122
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032736
(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372797
N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide
CID 91499440
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032730
2-[2-methylpropyl-[3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;dihydrochloride
CID 70157486
N-methyl-N-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]cyclopentyl]benzamide;hydrochloride
CID 70026533
2-anilino-N-cyclopentyl-N-prop-2-enylacetamide
CID 54872346
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
CID 59076705

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide?
The IUPAC name of N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide (CID 59925474) is N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide is C=CCN(C(=O)COc1ccc(NOO)cc1)C1CCN(C[C@H]2CC(N(C(C)=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide?
The InChIKey is RAEPQLOVXOICST-MXUZRRSASA-N. The full InChI is InChI=1S/C36H50N4O5/c1-3-20-39(36(42)26-44-34-16-14-30(15-17-34)37-45-43)31-18-21-38(22-19-31)25-29-23-33(24-35(29)28-10-6-4-7-11-28)40(27(2)41)32-12-8-5-9-13-32/h3-4,6-7,10-11,14-17,29,31-33,35,37,43H,1,5,8-9,12-13,18-26H2,2H3/t29-,33?,35-/m1/s1.
What are the key properties of N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide?
N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide has a molecular weight of 618.82 g/mol, XLogP of 6.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 59925474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).