(3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C28H35N3O2 — CID 129455594

About (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

(3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 129455594) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 129455594
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: CN1C(=O)C2(CCN(C(=O)c3ccccc3CN3CCCC3)CC2)C[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C28H35N3O2/c1-29-24(19-22-9-3-2-4-10-22)20-28(27(29)33)13-17-31(18-14-28)26(32)25-12-6-5-11-23(25)21-30-15-7-8-16-30/h2-6,9-12,24H,7-8,13-21H2,1H3/t24-/m0/s1
• InChIKey: IVRDCIWBAHOGCA-DEOSSOPVSA-N
• XLogP: 3.98
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 129455594) is (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is CN1C(=O)C2(CCN(C(=O)c3ccccc3CN3CCCC3)CC2)C[C@@H]1Cc1ccccc1.

What is the InChIKey of (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is IVRDCIWBAHOGCA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-29-24(19-22-9-3-2-4-10-22)20-28(27(29)33)13-17-31(18-14-28)26(32)25-12-6-5-11-23(25)21-30-15-7-8-16-30/h2-6,9-12,24H,7-8,13-21H2,1H3/t24-/m0/s1.

What are the key properties of (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

(3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 445.61 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 129455594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).