1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane

C28H37ClN4O3 — CID 159838361

IUPAC1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
SMILESC.NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1
InChIInChI=1S/C27H33ClN4O3.CH4/c28-23-11-9-22(10-12-23)26(21-6-2-1-3-7-21)31-18-16-30(17-19-31)20-25-14-13-24(35-25)8-4-5-15-32(34)27(29)33;/h1-3,6-7,9-12,24-26,34H,5,13-20H2,(H2,29,33);1H4/t24-,25+,26-;/m1./s1
InChIKeyNOJFYUPXZNWSOL-FYBPOUACSA-N
MW513.08 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane

1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane (PubChem CID 159838361) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane.

Molecular Properties

Compound Name1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
PubChem CID159838361
Molecular FormulaC28H37ClN4O3
Molecular Weight513.08 g/mol
Exact Mass512.26
IUPAC Name1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
SMILESC.NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1
InChIInChI=1S/C27H33ClN4O3.CH4/c28-23-11-9-22(10-12-23)26(21-6-2-1-3-7-21)31-18-16-30(17-19-31)20-25-14-13-24(35-25)8-4-5-15-32(34)27(29)33;/h1-3,6-7,9-12,24-26,34H,5,13-20H2,(H2,29,33);1H4/t24-,25+,26-;/m1./s1
InChIKeyNOJFYUPXZNWSOL-FYBPOUACSA-N
XLogP4.39
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The IUPAC name of 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane (CID 159838361) is 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane.
What is the SMILES notation for 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The canonical SMILES for 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane is C.NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1.
What is the InChIKey of 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The InChIKey is NOJFYUPXZNWSOL-FYBPOUACSA-N. The full InChI is InChI=1S/C27H33ClN4O3.CH4/c28-23-11-9-22(10-12-23)26(21-6-2-1-3-7-21)31-18-16-30(17-19-31)20-25-14-13-24(35-25)8-4-5-15-32(34)27(29)33;/h1-3,6-7,9-12,24-26,34H,5,13-20H2,(H2,29,33);1H4/t24-,25+,26-;/m1./s1.
What are the key properties of 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane has a molecular weight of 513.08 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane is sourced from PubChem (CID 159838361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).