(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C21H32N6O — CID 97153299

About (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97153299) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97153299
• Molecular Formula: C21H32N6O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: CC(C)n1cc(CN2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)cn1
• InChI: InChI=1S/C21H32N6O/c1-17(2)27-13-18(10-24-27)12-25-8-3-6-21(14-25)7-4-20(28)26(15-21)9-5-19-11-22-16-23-19/h10-11,13,16-17H,3-9,12,14-15H2,1-2H3,(H,22,23)/t21-/m0/s1
• InChIKey: IDLHDGUKDYWKLW-NRFANRHFSA-N
• XLogP: 2.63
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 97153299) is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is CC(C)n1cc(CN2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)cn1.

What is the InChIKey of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is IDLHDGUKDYWKLW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32N6O/c1-17(2)27-13-18(10-24-27)12-25-8-3-6-21(14-25)7-4-20(28)26(15-21)9-5-19-11-22-16-23-19/h10-11,13,16-17H,3-9,12,14-15H2,1-2H3,(H,22,23)/t21-/m0/s1.

What are the key properties of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97153299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).