2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H29N3O2S — CID 97117386

About 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97117386) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97117386
• Molecular Formula: C20H29N3O2S
• Molecular Weight: 375.54 g/mol
• Exact Mass: 375.20
• IUPAC Name: 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: Cc1ccc(C(=O)N2CCC3(CCC(=O)N([C@H]4CCN(C)C4)C3)CC2)s1
• InChI: InChI=1S/C20H29N3O2S/c1-15-3-4-17(26-15)19(25)22-11-8-20(9-12-22)7-5-18(24)23(14-20)16-6-10-21(2)13-16/h3-4,16H,5-14H2,1-2H3/t16-/m0/s1
• InChIKey: LENXKOOYHPVMDO-INIZCTEOSA-N
• XLogP: 2.61
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.54
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97117386) is 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1ccc(C(=O)N2CCC3(CCC(=O)N([C@H]4CCN(C)C4)C3)CC2)s1.

What is the InChIKey of 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is LENXKOOYHPVMDO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-15-3-4-17(26-15)19(25)22-11-8-20(9-12-22)7-5-18(24)23(14-20)16-6-10-21(2)13-16/h3-4,16H,5-14H2,1-2H3/t16-/m0/s1.

What are the key properties of 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?

2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.54 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97117386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).