4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

C26H37N7O2 — CID 71453723

IUPAC4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(CN3CCNCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C26H37N7O2/c34-25(10-6-9-21-7-2-1-3-8-21)32-20-23(17-24(32)26(35)31-13-4-5-14-31)33-19-22(28-29-33)18-30-15-11-27-12-16-30/h1-3,7-8,19,23-24,27H,4-6,9-18,20H2/t23-,24-/m0/s1
InChIKeyZSJCNAYNTHHHOM-ZEQRLZLVSA-N
MW479.63 g/mol
LogP1.47
Rot. Bonds8

About 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 71453723) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID71453723
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Name4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(CN3CCNCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C26H37N7O2/c34-25(10-6-9-21-7-2-1-3-8-21)32-20-23(17-24(32)26(35)31-13-4-5-14-31)33-19-22(28-29-33)18-30-15-11-27-12-16-30/h1-3,7-8,19,23-24,27H,4-6,9-18,20H2/t23-,24-/m0/s1
InChIKeyZSJCNAYNTHHHOM-ZEQRLZLVSA-N
XLogP1.47
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 71453723) is 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is O=C([C@@H]1C[C@H](n2cc(CN3CCNCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is ZSJCNAYNTHHHOM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H37N7O2/c34-25(10-6-9-21-7-2-1-3-8-21)32-20-23(17-24(32)26(35)31-13-4-5-14-31)33-19-22(28-29-33)18-30-15-11-27-12-16-30/h1-3,7-8,19,23-24,27H,4-6,9-18,20H2/t23-,24-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 479.63 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 71453723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).