[(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium

C33H44N5O5+ — CID 143836522

IUPAC[(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium
SMILES[H]/N=C1\C=CC(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C(=O)C4CCCC4)C[C@]3(O)c3ccccc3)CC2)=C\C1=N\[OH2+]
InChIInChI=1S/C33H43N5O5/c1-2-16-38(32(40)43-22-24-12-13-29(34)30(19-24)35-42)28-14-17-36(18-15-28)20-27-21-37(31(39)25-8-6-7-9-25)23-33(27,41)26-10-4-3-5-11-26/h2-5,10-13,19,25,27-28,34,41-42H,1,6-9,14-18,20-23H2/p+1/b34-29+,35-30-/t27-,33-/m0/s1
InChIKeyIPMPXFZJHUERHY-WOCMINEJSA-O
MW590.75 g/mol
LogP3.21
Rot. Bonds9

About [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium

[(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium (PubChem CID 143836522) has the molecular formula C33H44N5O5+ and a molecular weight of 590.75 g/mol. Its IUPAC name is [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium.

Molecular Properties

Compound Name[(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium
PubChem CID143836522
Molecular FormulaC33H44N5O5+
Molecular Weight590.75 g/mol
Exact Mass590.33
IUPAC Name[(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium
SMILES[H]/N=C1\C=CC(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C(=O)C4CCCC4)C[C@]3(O)c3ccccc3)CC2)=C\C1=N\[OH2+]
InChIInChI=1S/C33H43N5O5/c1-2-16-38(32(40)43-22-24-12-13-29(34)30(19-24)35-42)28-14-17-36(18-15-28)20-27-21-37(31(39)25-8-6-7-9-25)23-33(27,41)26-10-4-3-5-11-26/h2-5,10-13,19,25,27-28,34,41-42H,1,6-9,14-18,20-23H2/p+1/b34-29+,35-30-/t27-,33-/m0/s1
InChIKeyIPMPXFZJHUERHY-WOCMINEJSA-O
XLogP3.21
TPSA132.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium 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-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea
CID 11685173
cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 149358531
2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89167068
(4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate
CID 69342085
3-(4-chlorophenyl)-1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-1-prop-2-enylurea
CID 143836458
benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
CID 142021447
N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
CID 143833860
1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 141246194
1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
CID 89167335
benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate
CID 69198204
1-[1-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 71596271
2-phenylethyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate
CID 142021465

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium?
The IUPAC name of [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium (CID 143836522) is [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium.
What is the SMILES notation for [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium?
The canonical SMILES for [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium is [H]/N=C1\C=CC(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C(=O)C4CCCC4)C[C@]3(O)c3ccccc3)CC2)=C\C1=N\[OH2+].
What is the InChIKey of [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium?
The InChIKey is IPMPXFZJHUERHY-WOCMINEJSA-O. The full InChI is InChI=1S/C33H43N5O5/c1-2-16-38(32(40)43-22-24-12-13-29(34)30(19-24)35-42)28-14-17-36(18-15-28)20-27-21-37(31(39)25-8-6-7-9-25)23-33(27,41)26-10-4-3-5-11-26/h2-5,10-13,19,25,27-28,34,41-42H,1,6-9,14-18,20-23H2/p+1/b34-29+,35-30-/t27-,33-/m0/s1.
What are the key properties of [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium?
[(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium has a molecular weight of 590.75 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium is sourced from PubChem (CID 143836522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).