3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide

C25H29Cl2N3O2 — CID 69147682

IUPAC3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCN2CC3CN(C(=O)c4cccc(C)c4Cl)CC3C2)cc1Cl
InChIInChI=1S/C25H29Cl2N3O2/c1-16-7-8-18(11-22(16)26)24(31)28-9-4-10-29-12-19-14-30(15-20(19)13-29)25(32)21-6-3-5-17(2)23(21)27/h3,5-8,11,19-20H,4,9-10,12-15H2,1-2H3,(H,28,31)
InChIKeyRQVPDCLKCHXSCO-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.43
Rot. Bonds6

About 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide

3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide (PubChem CID 69147682) has the molecular formula C25H29Cl2N3O2 and a molecular weight of 474.43 g/mol. Its IUPAC name is 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide
PubChem CID69147682
Molecular FormulaC25H29Cl2N3O2
Molecular Weight474.43 g/mol
Exact Mass473.16
IUPAC Name3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCN2CC3CN(C(=O)c4cccc(C)c4Cl)CC3C2)cc1Cl
InChIInChI=1S/C25H29Cl2N3O2/c1-16-7-8-18(11-22(16)26)24(31)28-9-4-10-29-12-19-14-30(15-20(19)13-29)25(32)21-6-3-5-17(2)23(21)27/h3,5-8,11,19-20H,4,9-10,12-15H2,1-2H3,(H,28,31)
InChIKeyRQVPDCLKCHXSCO-UHFFFAOYSA-N
XLogP4.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide (CID 69147682) is 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCN2CC3CN(C(=O)c4cccc(C)c4Cl)CC3C2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide?
The InChIKey is RQVPDCLKCHXSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2/c1-16-7-8-18(11-22(16)26)24(31)28-9-4-10-29-12-19-14-30(15-20(19)13-29)25(32)21-6-3-5-17(2)23(21)27/h3,5-8,11,19-20H,4,9-10,12-15H2,1-2H3,(H,28,31).
What are the key properties of 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide?
3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide has a molecular weight of 474.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide is sourced from PubChem (CID 69147682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).