[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C22H25N5O3 — CID 135458351

IUPAC[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC[C@@H](Nc1nonc1Nc1cccc(C(=O)N2CCCC2)c1O)c1ccccc1
InChIInChI=1S/C22H25N5O3/c1-2-17(15-9-4-3-5-10-15)23-20-21(26-30-25-20)24-18-12-8-11-16(19(18)28)22(29)27-13-6-7-14-27/h3-5,8-12,17,28H,2,6-7,13-14H2,1H3,(H,23,25)(H,24,26)/t17-/m1/s1
InChIKeyYBKULEITLQTHLF-QGZVFWFLSA-N
MW407.47 g/mol
LogP4.32
Rot. Bonds7

About [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 135458351) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID135458351
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC[C@@H](Nc1nonc1Nc1cccc(C(=O)N2CCCC2)c1O)c1ccccc1
InChIInChI=1S/C22H25N5O3/c1-2-17(15-9-4-3-5-10-15)23-20-21(26-30-25-20)24-18-12-8-11-16(19(18)28)22(29)27-13-6-7-14-27/h3-5,8-12,17,28H,2,6-7,13-14H2,1H3,(H,23,25)(H,24,26)/t17-/m1/s1
InChIKeyYBKULEITLQTHLF-QGZVFWFLSA-N
XLogP4.32
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 135458351) is [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is CC[C@@H](Nc1nonc1Nc1cccc(C(=O)N2CCCC2)c1O)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YBKULEITLQTHLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-2-17(15-9-4-3-5-10-15)23-20-21(26-30-25-20)24-18-12-8-11-16(19(18)28)22(29)27-13-6-7-14-27/h3-5,8-12,17,28H,2,6-7,13-14H2,1H3,(H,23,25)(H,24,26)/t17-/m1/s1.
What are the key properties of [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 407.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135458351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).