(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C30H35NO3 — CID 134450604

About (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 134450604) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

• Compound Name: (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
• PubChem CID: 134450604
• Molecular Formula: C30H35NO3
• Molecular Weight: 457.61 g/mol
• Exact Mass: 457.26
• IUPAC Name: (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
• SMILES: COC(CN1C[C@H]2CC(Oc3ccc(C)cc3)C[C@H]2C1)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C30H35NO3/c1-22-8-12-28(13-9-22)34-29-16-25-18-31(19-26(25)17-29)20-30(32-2)24-10-14-27(15-11-24)33-21-23-6-4-3-5-7-23/h3-15,25-26,29-30H,16-21H2,1-2H3/t25-,26+,29?,30?
• InChIKey: UKAAPJJIYUINEB-CCSVULQMSA-N
• XLogP: 6.05
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The IUPAC name of (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 134450604) is (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

What is the SMILES notation for (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The canonical SMILES for (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is COC(CN1C[C@H]2CC(Oc3ccc(C)cc3)C[C@H]2C1)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The InChIKey is UKAAPJJIYUINEB-CCSVULQMSA-N. The full InChI is InChI=1S/C30H35NO3/c1-22-8-12-28(13-9-22)34-29-16-25-18-31(19-26(25)17-29)20-30(32-2)24-10-14-27(15-11-24)33-21-23-6-4-3-5-7-23/h3-15,25-26,29-30H,16-21H2,1-2H3/t25-,26+,29?,30?.

What are the key properties of (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 457.61 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 134450604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).