3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione

C27H21N3O4 — CID 135458337

IUPAC3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](Nc1c(Nc2ccc(O)c(-c3nccc4ccccc34)c2)c(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C27H21N3O4/c1-15(17-6-4-7-19(31)13-17)29-24-25(27(34)26(24)33)30-18-9-10-22(32)21(14-18)23-20-8-3-2-5-16(20)11-12-28-23/h2-15,29-32H,1H3/t15-/m0/s1
InChIKeyRKAATTGOLRWKTB-HNNXBMFYSA-N
MW451.48 g/mol
LogP4.83
Rot. Bonds6

About 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione

3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 135458337) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID135458337
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](Nc1c(Nc2ccc(O)c(-c3nccc4ccccc34)c2)c(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C27H21N3O4/c1-15(17-6-4-7-19(31)13-17)29-24-25(27(34)26(24)33)30-18-9-10-22(32)21(14-18)23-20-8-3-2-5-16(20)11-12-28-23/h2-15,29-32H,1H3/t15-/m0/s1
InChIKeyRKAATTGOLRWKTB-HNNXBMFYSA-N
XLogP4.83
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 135458337) is 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione is C[C@H](Nc1c(Nc2ccc(O)c(-c3nccc4ccccc34)c2)c(=O)c1=O)c1cccc(O)c1.
What is the InChIKey of 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is RKAATTGOLRWKTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-15(17-6-4-7-19(31)13-17)29-24-25(27(34)26(24)33)30-18-9-10-22(32)21(14-18)23-20-8-3-2-5-16(20)11-12-28-23/h2-15,29-32H,1H3/t15-/m0/s1.
What are the key properties of 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 451.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135458337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).