4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C28H37N3O — CID 175787499

About 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 175787499) has the molecular formula C28H37N3O and a molecular weight of 435.65 g/mol. Its IUPAC name is 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 175787499
• Molecular Formula: C28H37N3O
• Molecular Weight: 435.65 g/mol
• Exact Mass: 435.32
• IUPAC Name: 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: [2H]C1([2H])CC2(CC(N3CCC[C@H]3c3ccccc3C(C)C)C2)CC([2H])([2H])N1c1ccc(C(N)=O)cc1
• InChI: InChI=1S/C28H37N3O/c1-20(2)24-6-3-4-7-25(24)26-8-5-15-31(26)23-18-28(19-23)13-16-30(17-14-28)22-11-9-21(10-12-22)27(29)32/h3-4,6-7,9-12,20,23,26H,5,8,13-19H2,1-2H3,(H2,29,32)/t26-/m0/s1/i16D2,17D2
• InChIKey: UPVXVSIBTTWEEV-PZGAKZPVSA-N
• XLogP: 5.49
• TPSA: 49.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 175787499) is 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is [2H]C1([2H])CC2(CC(N3CCC[C@H]3c3ccccc3C(C)C)C2)CC([2H])([2H])N1c1ccc(C(N)=O)cc1.

What is the InChIKey of 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is UPVXVSIBTTWEEV-PZGAKZPVSA-N. The full InChI is InChI=1S/C28H37N3O/c1-20(2)24-6-3-4-7-25(24)26-8-5-15-31(26)23-18-28(19-23)13-16-30(17-14-28)22-11-9-21(10-12-22)27(29)32/h3-4,6-7,9-12,20,23,26H,5,8,13-19H2,1-2H3,(H2,29,32)/t26-/m0/s1/i16D2,17D2.

What are the key properties of 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 435.65 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 175787499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).