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

C27H30N4O3 — CID 158608031

IUPACN-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide
SMILESCCN(CC)CCCNC(=O)c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(C)cc2)c1
InChIInChI=1S/C27H30N4O3/c1-4-31(5-2)15-7-14-28-25(32)20-9-6-8-19(16-20)24-22-21(26(33)30-24)23(29-27(22)34)18-12-10-17(3)11-13-18/h6,8-13,16,30,33H,4-5,7,14-15H2,1-3H3,(H,28,32)
InChIKeyGLZVUMIOPVFJOC-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.15
Rot. Bonds9

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

N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide (PubChem CID 158608031) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide
PubChem CID158608031
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide
SMILESCCN(CC)CCCNC(=O)c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(C)cc2)c1
InChIInChI=1S/C27H30N4O3/c1-4-31(5-2)15-7-14-28-25(32)20-9-6-8-19(16-20)24-22-21(26(33)30-24)23(29-27(22)34)18-12-10-17(3)11-13-18/h6,8-13,16,30,33H,4-5,7,14-15H2,1-3H3,(H,28,32)
InChIKeyGLZVUMIOPVFJOC-UHFFFAOYSA-N
XLogP4.15
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.15
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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Related Compounds

3-[4-(4-tert-butylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 136706064
N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide
CID 145370090
3-(4-butoxyphenyl)-N-[3-(diethylamino)propyl]benzamide
CID 73295422
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CID 110440389
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 135984949
N-[3-(diethylamino)propyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040308
N-[3-(diethylamino)propyl]-3-[(6-phenylpyridazin-3-yl)amino]benzamide
CID 50778604
N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 4531459
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide (CID 158608031) is N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide is CCN(CC)CCCNC(=O)c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(C)cc2)c1.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide?
The InChIKey is GLZVUMIOPVFJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-31(5-2)15-7-14-28-25(32)20-9-6-8-19(16-20)24-22-21(26(33)30-24)23(29-27(22)34)18-12-10-17(3)11-13-18/h6,8-13,16,30,33H,4-5,7,14-15H2,1-3H3,(H,28,32).
What are the key properties of N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide?
N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide has a molecular weight of 458.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-[3-hydroxy-4-(4-methylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzamide is sourced from PubChem (CID 158608031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).