4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

C26H30N6O2 — CID 71459091

IUPAC4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C26H30N6O2/c33-25(13-8-11-20-9-2-1-3-10-20)31-18-21(17-24(31)26(34)30-15-6-7-16-30)32-19-23(28-29-32)22-12-4-5-14-27-22/h1-5,9-10,12,14,19,21,24H,6-8,11,13,15-18H2/t21-,24-/m0/s1
InChIKeyOMBBTNGSWHFDOL-URXFXBBRSA-N
MW458.57 g/mol
LogP3.13
Rot. Bonds7

About 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 71459091) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID71459091
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C26H30N6O2/c33-25(13-8-11-20-9-2-1-3-10-20)31-18-21(17-24(31)26(34)30-15-6-7-16-30)32-19-23(28-29-32)22-12-4-5-14-27-22/h1-5,9-10,12,14,19,21,24H,6-8,11,13,15-18H2/t21-,24-/m0/s1
InChIKeyOMBBTNGSWHFDOL-URXFXBBRSA-N
XLogP3.13
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 71459091) is 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-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-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is OMBBTNGSWHFDOL-URXFXBBRSA-N. The full InChI is InChI=1S/C26H30N6O2/c33-25(13-8-11-20-9-2-1-3-10-20)31-18-21(17-24(31)26(34)30-15-6-7-16-30)32-19-23(28-29-32)22-12-4-5-14-27-22/h1-5,9-10,12,14,19,21,24H,6-8,11,13,15-18H2/t21-,24-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 458.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 71459091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).