(2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one

C30H41N5O4 — CID 44567824

IUPAC(2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(CC3CCCO3)CC2)O1)n1cc(C#CCOc2ccccc2)nn1
InChIInChI=1S/C30H41N5O4/c1-23(35-21-25(31-32-35)8-6-18-37-26-9-4-3-5-10-26)20-27-12-13-29(39-27)24(2)30(36)34-16-14-33(15-17-34)22-28-11-7-19-38-28/h3-5,9-10,21,23-24,27-29H,7,11-20,22H2,1-2H3/t23-,24-,27+,28?,29-/m1/s1
InChIKeyPOSFGEDWHZXCHU-CQTOJJKTSA-N
MW535.69 g/mol
LogP3.17
Rot. Bonds9

About (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one

(2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one (PubChem CID 44567824) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one
PubChem CID44567824
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Name(2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(CC3CCCO3)CC2)O1)n1cc(C#CCOc2ccccc2)nn1
InChIInChI=1S/C30H41N5O4/c1-23(35-21-25(31-32-35)8-6-18-37-26-9-4-3-5-10-26)20-27-12-13-29(39-27)24(2)30(36)34-16-14-33(15-17-34)22-28-11-7-19-38-28/h3-5,9-10,21,23-24,27-29H,7,11-20,22H2,1-2H3/t23-,24-,27+,28?,29-/m1/s1
InChIKeyPOSFGEDWHZXCHU-CQTOJJKTSA-N
XLogP3.17
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one?
The IUPAC name of (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one (CID 44567824) is (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one?
The canonical SMILES for (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one is C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(CC3CCCO3)CC2)O1)n1cc(C#CCOc2ccccc2)nn1.
What is the InChIKey of (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one?
The InChIKey is POSFGEDWHZXCHU-CQTOJJKTSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-23(35-21-25(31-32-35)8-6-18-37-26-9-4-3-5-10-26)20-27-12-13-29(39-27)24(2)30(36)34-16-14-33(15-17-34)22-28-11-7-19-38-28/h3-5,9-10,21,23-24,27-29H,7,11-20,22H2,1-2H3/t23-,24-,27+,28?,29-/m1/s1.
What are the key properties of (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one?
(2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one has a molecular weight of 535.69 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one is sourced from PubChem (CID 44567824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).