methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate

C26H39N5O5 — CID 87870505

IUPACmethyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate
SMILESCOC(=O)N1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)CCC1[C@H]1CCCNC1
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)/t19-,21-,22-,23?/m0/s1
InChIKeyLPJURFWQMQGHDY-CLONRYIISA-N
MW501.63 g/mol
LogP1.69
Rot. Bonds4

About methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate

methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate (PubChem CID 87870505) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate
PubChem CID87870505
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Namemethyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate
SMILESCOC(=O)N1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)CCC1[C@H]1CCCNC1
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)/t19-,21-,22-,23?/m0/s1
InChIKeyLPJURFWQMQGHDY-CLONRYIISA-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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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate?
The IUPAC name of methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate (CID 87870505) is methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate.
What is the SMILES notation for methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate?
The canonical SMILES for methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate is COC(=O)N1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)CCC1[C@H]1CCCNC1.
What is the InChIKey of methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate?
The InChIKey is LPJURFWQMQGHDY-CLONRYIISA-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)/t19-,21-,22-,23?/m0/s1.
What are the key properties of methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate?
methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-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 (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-2-[(3S)-piperidin-3-yl]azocane-1-carboxylate is sourced from PubChem (CID 87870505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).