methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate

C26H39N5O5 — CID 91176075

IUPACmethyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)C(C(=O)NO)CCC1C1CCCNC1
InChIInChI=1S/C26H39N5O5/c1-36-26(34)31-13-11-22(21(24(32)28-35)9-10-23(31)19-6-5-12-27-18-19)25(33)30-16-14-29(15-17-30)20-7-3-2-4-8-20/h2-4,7-8,19,21-23,27,35H,5-6,9-18H2,1H3,(H,28,32)
InChIKeyLPJURFWQMQGHDY-UHFFFAOYSA-N
MW501.63 g/mol
LogP1.69
Rot. Bonds4

About methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate

methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate (PubChem CID 91176075) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate
PubChem CID91176075
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Namemethyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)C(C(=O)NO)CCC1C1CCCNC1
InChIInChI=1S/C26H39N5O5/c1-36-26(34)31-13-11-22(21(24(32)28-35)9-10-23(31)19-6-5-12-27-18-19)25(33)30-16-14-29(15-17-30)20-7-3-2-4-8-20/h2-4,7-8,19,21-23,27,35H,5-6,9-18H2,1H3,(H,28,32)
InChIKeyLPJURFWQMQGHDY-UHFFFAOYSA-N
XLogP1.69
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate
CID 87870505
methyl 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]oxypiperidine-1-carboxylate
CID 87348641
(2S,3S)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 141117001
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348490
(1R,2R,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530021
trans-(1S,2S)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530020
(1S,2S,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87349374
[3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N-cyclopentylcarbamate
CID 87348642
(1S,2S,5R)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-pyridin-2-yloxycyclohexane-1-carboxamide
CID 87349458
(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87348210

Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate?
The IUPAC name of methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate (CID 91176075) is methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate.
What is the SMILES notation for methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate?
The canonical SMILES for methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate is COC(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)C(C(=O)NO)CCC1C1CCCNC1.
What is the InChIKey of methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate?
The InChIKey is LPJURFWQMQGHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-36-26(34)31-13-11-22(21(24(32)28-35)9-10-23(31)19-6-5-12-27-18-19)25(33)30-16-14-29(15-17-30)20-7-3-2-4-8-20/h2-4,7-8,19,21-23,27,35H,5-6,9-18H2,1H3,(H,28,32).
What are the key properties of methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate?
methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-piperidin-3-ylazocane-1-carboxylate is sourced from PubChem (CID 91176075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).