(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H25N5O3 — CID 96576314

About (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 96576314) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 96576314
• Molecular Formula: C20H25N5O3
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.20
• IUPAC Name: (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: O=C1CC[C@@]2(CCCN(C(=O)c3ccc(=O)[nH]c3)C2)CN1CCc1cnc[nH]1
• InChI: InChI=1S/C20H25N5O3/c26-17-3-2-15(10-22-17)19(28)25-8-1-6-20(13-25)7-4-18(27)24(12-20)9-5-16-11-21-14-23-16/h2-3,10-11,14H,1,4-9,12-13H2,(H,21,23)(H,22,26)/t20-/m0/s1
• InChIKey: RHYCXVHMCUXUBK-FQEVSTJZSA-N
• XLogP: 1.19
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 96576314) is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

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

The canonical SMILES for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CC[C@@]2(CCCN(C(=O)c3ccc(=O)[nH]c3)C2)CN1CCc1cnc[nH]1.

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

The InChIKey is RHYCXVHMCUXUBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-17-3-2-15(10-22-17)19(28)25-8-1-6-20(13-25)7-4-18(27)24(12-20)9-5-16-11-21-14-23-16/h2-3,10-11,14H,1,4-9,12-13H2,(H,21,23)(H,22,26)/t20-/m0/s1.

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

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 383.45 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 96576314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).