(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide

C21H29N3O4 — CID 87348158

IUPAC(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CC[C@@]1(O)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C21H29N3O4/c1-2-9-21(27)10-8-17(18(15-21)19(25)22-28)20(26)24-13-11-23(12-14-24)16-6-4-3-5-7-16/h2-7,17-18,27-28H,1,8-15H2,(H,22,25)/t17-,18-,21+/m0/s1
InChIKeyNVHBDIJQZYNISL-BBTUJRGHSA-N
MW387.48 g/mol
LogP1.56
Rot. Bonds5

About (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide

(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide (PubChem CID 87348158) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide
PubChem CID87348158
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CC[C@@]1(O)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C21H29N3O4/c1-2-9-21(27)10-8-17(18(15-21)19(25)22-28)20(26)24-13-11-23(12-14-24)16-6-4-3-5-7-16/h2-7,17-18,27-28H,1,8-15H2,(H,22,25)/t17-,18-,21+/m0/s1
InChIKeyNVHBDIJQZYNISL-BBTUJRGHSA-N
XLogP1.56
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide 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

(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate
CID 87349237
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87872067
(2R)-2-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 87348583
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87349007
N-hydroxy-6-[4-(3-methylphenyl)piperazine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234468
[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 87348387
(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87348210
methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 77263105
(2S,3S)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 141117001
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide?
The IUPAC name of (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide (CID 87348158) is (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide?
The canonical SMILES for (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide is C=CC[C@@]1(O)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.
What is the InChIKey of (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide?
The InChIKey is NVHBDIJQZYNISL-BBTUJRGHSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-9-21(27)10-8-17(18(15-21)19(25)22-28)20(26)24-13-11-23(12-14-24)16-6-4-3-5-7-16/h2-7,17-18,27-28H,1,8-15H2,(H,22,25)/t17-,18-,21+/m0/s1.
What are the key properties of (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide?
(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide is sourced from PubChem (CID 87348158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).