2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C37H44N8O4 — CID 121405047

IUPAC2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6nccn6)(c6ccccc6)C5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H44N8O4/c1-3-35(28(2)46)45-36(47)43(27-40-45)33-11-9-31(10-12-33)41-19-21-42(22-20-41)32-13-15-34(16-14-32)48-24-29-23-37(49-25-29,26-44-38-17-18-39-44)30-7-5-4-6-8-30/h4-18,27-29,35,46H,3,19-26H2,1-2H3/t28-,29-,35-,37+/m0/s1
InChIKeyXHRVGNJGWARIHS-RFLGMLQWSA-N
MW664.81 g/mol
LogP4.30
Rot. Bonds12

About 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 121405047) has the molecular formula C37H44N8O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID121405047
Molecular FormulaC37H44N8O4
Molecular Weight664.81 g/mol
Exact Mass664.35
IUPAC Name2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6nccn6)(c6ccccc6)C5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H44N8O4/c1-3-35(28(2)46)45-36(47)43(27-40-45)33-11-9-31(10-12-33)41-19-21-42(22-20-41)32-13-15-34(16-14-32)48-24-29-23-37(49-25-29,26-44-38-17-18-39-44)30-7-5-4-6-8-30/h4-18,27-29,35,46H,3,19-26H2,1-2H3/t28-,29-,35-,37+/m0/s1
InChIKeyXHRVGNJGWARIHS-RFLGMLQWSA-N
XLogP4.30
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 121405047) is 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6nccn6)(c6ccccc6)C5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is XHRVGNJGWARIHS-RFLGMLQWSA-N. The full InChI is InChI=1S/C37H44N8O4/c1-3-35(28(2)46)45-36(47)43(27-40-45)33-11-9-31(10-12-33)41-19-21-42(22-20-41)32-13-15-34(16-14-32)48-24-29-23-37(49-25-29,26-44-38-17-18-39-44)30-7-5-4-6-8-30/h4-18,27-29,35,46H,3,19-26H2,1-2H3/t28-,29-,35-,37+/m0/s1.
What are the key properties of 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 664.81 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121405047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).