3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide

C28H32N4O3 — CID 136706064

IUPAC3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H32N4O3/c1-28(2,3)20-12-10-17(11-13-20)23-21-22(27(35)30-23)24(31-26(21)34)18-8-6-9-19(16-18)25(33)29-14-7-15-32(4)5/h6,8-13,16,31,34H,7,14-15H2,1-5H3,(H,29,33)
InChIKeyXBZRZINRNVEMSA-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.36
Rot. Bonds7

About 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide

3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 136706064) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide
PubChem CID136706064
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H32N4O3/c1-28(2,3)20-12-10-17(11-13-20)23-21-22(27(35)30-23)24(31-26(21)34)18-8-6-9-19(16-18)25(33)29-14-7-15-32(4)5/h6,8-13,16,31,34H,7,14-15H2,1-5H3,(H,29,33)
InChIKeyXBZRZINRNVEMSA-UHFFFAOYSA-N
XLogP4.36
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide (CID 136706064) is 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCNC(=O)c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is XBZRZINRNVEMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-28(2,3)20-12-10-17(11-13-20)23-21-22(27(35)30-23)24(31-26(21)34)18-8-6-9-19(16-18)25(33)29-14-7-15-32(4)5/h6,8-13,16,31,34H,7,14-15H2,1-5H3,(H,29,33).
What are the key properties of 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide?
3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 472.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 136706064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).