3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

C24H21N3O3 — CID 87659261

IUPAC3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(-c3ccc(CO)cc3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C24H21N3O3/c1-15(17-5-3-2-4-6-17)26-21-22(24(30)23(21)29)27-19-11-12-25-20(13-19)18-9-7-16(14-28)8-10-18/h2-13,15,26,28H,14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyAYAMOXBMWQMUGN-OAHLLOKOSA-N
MW399.45 g/mol
LogP3.75
Rot. Bonds7

About 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87659261) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID87659261
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(-c3ccc(CO)cc3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C24H21N3O3/c1-15(17-5-3-2-4-6-17)26-21-22(24(30)23(21)29)27-19-11-12-25-20(13-19)18-9-7-16(14-28)8-10-18/h2-13,15,26,28H,14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyAYAMOXBMWQMUGN-OAHLLOKOSA-N
XLogP3.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 87659261) is 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(-c3ccc(CO)cc3)c2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is AYAMOXBMWQMUGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-15(17-5-3-2-4-6-17)26-21-22(24(30)23(21)29)27-19-11-12-25-20(13-19)18-9-7-16(14-28)8-10-18/h2-13,15,26,28H,14H2,1H3,(H,25,27)/t15-/m1/s1.
What are the key properties of 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 399.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87659261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).