N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

C27H30Cl3N3O3 — CID 91270068

About N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (PubChem CID 91270068) has the molecular formula C27H30Cl3N3O3 and a molecular weight of 550.91 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
• PubChem CID: 91270068
• Molecular Formula: C27H30Cl3N3O3
• Molecular Weight: 550.91 g/mol
• Exact Mass: 549.14
• IUPAC Name: N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
• SMILES: O=C(NC(CCN1CC2CN(C(=O)c3c(Cl)ccc(Cl)c3Cl)C[C@@H]2C1)c1ccccc1)C1CCOC1
• InChI: InChI=1S/C27H30Cl3N3O3/c28-21-6-7-22(29)25(30)24(21)27(35)33-14-19-12-32(13-20(19)15-33)10-8-23(17-4-2-1-3-5-17)31-26(34)18-9-11-36-16-18/h1-7,18-20,23H,8-16H2,(H,31,34)/t18?,19-,20?,23?/m0/s1
• InChIKey: NDSZQQNDBVTYBA-GNERAIRZSA-N
• XLogP: 4.93
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.91
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?

The IUPAC name of N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (CID 91270068) is N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide.

What is the SMILES notation for N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?

The canonical SMILES for N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is O=C(NC(CCN1CC2CN(C(=O)c3c(Cl)ccc(Cl)c3Cl)C[C@@H]2C1)c1ccccc1)C1CCOC1.

What is the InChIKey of N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?

The InChIKey is NDSZQQNDBVTYBA-GNERAIRZSA-N. The full InChI is InChI=1S/C27H30Cl3N3O3/c28-21-6-7-22(29)25(30)24(21)27(35)33-14-19-12-32(13-20(19)15-33)10-8-23(17-4-2-1-3-5-17)31-26(34)18-9-11-36-16-18/h1-7,18-20,23H,8-16H2,(H,31,34)/t18?,19-,20?,23?/m0/s1.

What are the key properties of N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?

N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide has a molecular weight of 550.91 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 91270068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).