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

C20H25N5O3 — CID 70744623

IUPAC2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(C(=O)c3ccc(=O)[nH]c3)C2)CN1CCc1cnc[nH]1
InChIInChI=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)
InChIKeyRHYCXVHMCUXUBK-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.19
Rot. Bonds4

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

2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70744623) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 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 Name2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70744623
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(C(=O)c3ccc(=O)[nH]c3)C2)CN1CCc1cnc[nH]1
InChIInChI=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)
InChIKeyRHYCXVHMCUXUBK-UHFFFAOYSA-N
XLogP1.19
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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 2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70744623) is 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 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 2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCCN(C(=O)c3ccc(=O)[nH]c3)C2)CN1CCc1cnc[nH]1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
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 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 70744623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).