9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H29N5O3 — CID 72939438

About 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72939438) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72939438
• Molecular Formula: C21H29N5O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: O=C1CNCC(C(=O)N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)N1
• InChI: InChI=1S/C21H29N5O3/c27-18-14-23-13-17(24-18)20(29)25-10-6-21(7-11-25)5-3-19(28)26(15-21)9-4-16-2-1-8-22-12-16/h1-2,8,12,17,23H,3-7,9-11,13-15H2,(H,24,27)
• InChIKey: YADAFCSFXAMPEC-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72939438) is 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CNCC(C(=O)N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)N1.

What is the InChIKey of 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is YADAFCSFXAMPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c27-18-14-23-13-17(24-18)20(29)25-10-6-21(7-11-25)5-3-19(28)26(15-21)9-4-16-2-1-8-22-12-16/h1-2,8,12,17,23H,3-7,9-11,13-15H2,(H,24,27).

What are the key properties of 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 399.50 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72939438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).