(6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide

C34H38Cl2N2O3 — CID 69409248

About (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide

(6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide (PubChem CID 69409248) has the molecular formula C34H38Cl2N2O3 and a molecular weight of 593.60 g/mol. Its IUPAC name is (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide.

Molecular Properties

• Compound Name: (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide
• PubChem CID: 69409248
• Molecular Formula: C34H38Cl2N2O3
• Molecular Weight: 593.60 g/mol
• Exact Mass: 592.23
• IUPAC Name: (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide
• SMILES: Cc1cccc(CN(C(=O)C2C(c3ccc(OCCOc4c(Cl)cccc4Cl)cc3)C[C@H]3CNCC23)C2CC2)c1C
• InChI: InChI=1S/C34H38Cl2N2O3/c1-21-5-3-6-24(22(21)2)20-38(26-11-12-26)34(39)32-28(17-25-18-37-19-29(25)32)23-9-13-27(14-10-23)40-15-16-41-33-30(35)7-4-8-31(33)36/h3-10,13-14,25-26,28-29,32,37H,11-12,15-20H2,1-2H3/t25-,28?,29?,32?/m0/s1
• InChIKey: BYZVGWFMRZLSOX-UFWODMKISA-N
• XLogP: 7.20
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide?

The IUPAC name of (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide (CID 69409248) is (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide.

What is the SMILES notation for (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide?

The canonical SMILES for (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide is Cc1cccc(CN(C(=O)C2C(c3ccc(OCCOc4c(Cl)cccc4Cl)cc3)C[C@H]3CNCC23)C2CC2)c1C.

What is the InChIKey of (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide?

The InChIKey is BYZVGWFMRZLSOX-UFWODMKISA-N. The full InChI is InChI=1S/C34H38Cl2N2O3/c1-21-5-3-6-24(22(21)2)20-38(26-11-12-26)34(39)32-28(17-25-18-37-19-29(25)32)23-9-13-27(14-10-23)40-15-16-41-33-30(35)7-4-8-31(33)36/h3-10,13-14,25-26,28-29,32,37H,11-12,15-20H2,1-2H3/t25-,28?,29?,32?/m0/s1.

What are the key properties of (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide?

(6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide has a molecular weight of 593.60 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide is sourced from PubChem (CID 69409248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).