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

C19H27N7O2 — CID 97272075

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

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97272075) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97272075
• Molecular Formula: C19H27N7O2
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.22
• IUPAC Name: (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: O=C(CCn1cncn1)N1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
• InChI: InChI=1S/C19H27N7O2/c27-17-2-6-19(12-25(17)8-3-16-10-20-13-22-16)5-1-7-24(11-19)18(28)4-9-26-15-21-14-23-26/h10,13-15H,1-9,11-12H2,(H,20,22)/t19-/m1/s1
• InChIKey: UVAXBENMCBAOIA-LJQANCHMSA-N
• XLogP: 0.87
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 97272075) is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one.

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

The canonical SMILES for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one is O=C(CCn1cncn1)N1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1.

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

The InChIKey is UVAXBENMCBAOIA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27N7O2/c27-17-2-6-19(12-25(17)8-3-16-10-20-13-22-16)5-1-7-24(11-19)18(28)4-9-26-15-21-14-23-26/h10,13-15H,1-9,11-12H2,(H,20,22)/t19-/m1/s1.

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

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 385.47 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97272075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).