[(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone

C36H47N3O2 — CID 54064221

About [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone

[(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 54064221) has the molecular formula C36H47N3O2 and a molecular weight of 553.79 g/mol. Its IUPAC name is [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
• PubChem CID: 54064221
• Molecular Formula: C36H47N3O2
• Molecular Weight: 553.79 g/mol
• Exact Mass: 553.37
• IUPAC Name: [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
• SMILES: CC(C)Oc1cccc(C(=O)N2CC[C@@](CCN3CCC(N4CCCCC4)CC3)(c3ccc4ccccc4c3)C2)c1
• InChI: InChI=1S/C36H47N3O2/c1-28(2)41-34-12-8-11-31(26-34)35(40)39-24-18-36(27-39,32-14-13-29-9-4-5-10-30(29)25-32)17-23-37-21-15-33(16-22-37)38-19-6-3-7-20-38/h4-5,8-14,25-26,28,33H,3,6-7,15-24,27H2,1-2H3/t36-/m1/s1
• InChIKey: MBVAGZZXQVBLLU-PSXMRANNSA-N
• XLogP: 6.75
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.79
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone?

The IUPAC name of [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone (CID 54064221) is [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone.

What is the SMILES notation for [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone?

The canonical SMILES for [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone is CC(C)Oc1cccc(C(=O)N2CC[C@@](CCN3CCC(N4CCCCC4)CC3)(c3ccc4ccccc4c3)C2)c1.

What is the InChIKey of [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone?

The InChIKey is MBVAGZZXQVBLLU-PSXMRANNSA-N. The full InChI is InChI=1S/C36H47N3O2/c1-28(2)41-34-12-8-11-31(26-34)35(40)39-24-18-36(27-39,32-14-13-29-9-4-5-10-30(29)25-32)17-23-37-21-15-33(16-22-37)38-19-6-3-7-20-38/h4-5,8-14,25-26,28,33H,3,6-7,15-24,27H2,1-2H3/t36-/m1/s1.

What are the key properties of [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone?

[(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 553.79 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 54064221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).