6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C29H36N6O4 — CID 23961376

IUPAC6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCN1C(=O)C2C(C1=O)C(c1ccc(N(C)C)cc1)N(C(=O)Nc1ccc(C)cc1)C2C(=O)N1CCNCC1
InChIInChI=1S/C29H36N6O4/c1-5-34-26(36)22-23(27(34)37)25(28(38)33-16-14-30-15-17-33)35(29(39)31-20-10-6-18(2)7-11-20)24(22)19-8-12-21(13-9-19)32(3)4/h6-13,22-25,30H,5,14-17H2,1-4H3,(H,31,39)
InChIKeyXBPVQPNNMRZOTD-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.07
Rot. Bonds5

About 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 23961376) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID23961376
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCN1C(=O)C2C(C1=O)C(c1ccc(N(C)C)cc1)N(C(=O)Nc1ccc(C)cc1)C2C(=O)N1CCNCC1
InChIInChI=1S/C29H36N6O4/c1-5-34-26(36)22-23(27(34)37)25(28(38)33-16-14-30-15-17-33)35(29(39)31-20-10-6-18(2)7-11-20)24(22)19-8-12-21(13-9-19)32(3)4/h6-13,22-25,30H,5,14-17H2,1-4H3,(H,31,39)
InChIKeyXBPVQPNNMRZOTD-UHFFFAOYSA-N
XLogP2.07
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
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N-[4-(dimethylamino)phenyl]-4-ethylpiperazine-1-carboxamide
CID 108894833
N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 23853076
[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 23738792
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 82087160
2-[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120980303
2-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 45153977
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
N-(4-methylphenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
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2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
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N-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111759

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 23961376) is 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CCN1C(=O)C2C(C1=O)C(c1ccc(N(C)C)cc1)N(C(=O)Nc1ccc(C)cc1)C2C(=O)N1CCNCC1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is XBPVQPNNMRZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-5-34-26(36)22-23(27(34)37)25(28(38)33-16-14-30-15-17-33)35(29(39)31-20-10-6-18(2)7-11-20)24(22)19-8-12-21(13-9-19)32(3)4/h6-13,22-25,30H,5,14-17H2,1-4H3,(H,31,39).
What are the key properties of 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-2-ethyl-N-(4-methylphenyl)-1,3-dioxo-4-(piperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 23961376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).