[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone

C23H30N4O — CID 69148489

IUPAC[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone
SMILESCc1ccnc(C)c1C(=O)N1CC2CN(CCCNc3ccccc3)CC2C1
InChIInChI=1S/C23H30N4O/c1-17-9-11-24-18(2)22(17)23(28)27-15-19-13-26(14-20(19)16-27)12-6-10-25-21-7-4-3-5-8-21/h3-5,7-9,11,19-20,25H,6,10,12-16H2,1-2H3
InChIKeyJHFDHHXVJYAZCN-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.20
Rot. Bonds6

About [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone

[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone (PubChem CID 69148489) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone
PubChem CID69148489
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone
SMILESCc1ccnc(C)c1C(=O)N1CC2CN(CCCNc3ccccc3)CC2C1
InChIInChI=1S/C23H30N4O/c1-17-9-11-24-18(2)22(17)23(28)27-15-19-13-26(14-20(19)16-27)12-6-10-25-21-7-4-3-5-8-21/h3-5,7-9,11,19-20,25H,6,10,12-16H2,1-2H3
InChIKeyJHFDHHXVJYAZCN-UHFFFAOYSA-N
XLogP3.20
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone?
The IUPAC name of [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone (CID 69148489) is [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone?
The canonical SMILES for [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone is Cc1ccnc(C)c1C(=O)N1CC2CN(CCCNc3ccccc3)CC2C1.
What is the InChIKey of [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone?
The InChIKey is JHFDHHXVJYAZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-17-9-11-24-18(2)22(17)23(28)27-15-19-13-26(14-20(19)16-27)12-6-10-25-21-7-4-3-5-8-21/h3-5,7-9,11,19-20,25H,6,10,12-16H2,1-2H3.
What are the key properties of [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone?
[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone has a molecular weight of 378.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 69148489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).