(5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

C21H25N3O2 — CID 97373854

About (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97373854) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 97373854
• Molecular Formula: C21H25N3O2
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.19
• IUPAC Name: (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: Cc1cccc(CN2CC[C@@]3(CCN(C(=O)c4cccn4C)C3)C2=O)c1
• InChI: InChI=1S/C21H25N3O2/c1-16-5-3-6-17(13-16)14-23-11-8-21(20(23)26)9-12-24(15-21)19(25)18-7-4-10-22(18)2/h3-7,10,13H,8-9,11-12,14-15H2,1-2H3/t21-/m0/s1
• InChIKey: LGWINMCMBBNRCV-NRFANRHFSA-N
• XLogP: 2.60
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97373854) is (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is Cc1cccc(CN2CC[C@@]3(CCN(C(=O)c4cccn4C)C3)C2=O)c1.

What is the InChIKey of (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is LGWINMCMBBNRCV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-5-3-6-17(13-16)14-23-11-8-21(20(23)26)9-12-24(15-21)19(25)18-7-4-10-22(18)2/h3-7,10,13H,8-9,11-12,14-15H2,1-2H3/t21-/m0/s1.

What are the key properties of (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 351.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97373854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).