9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H27N5O2 — CID 70788707

IUPAC9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(=O)c1ccc(N2CCC3(CCC(=O)N(CCc4cnc[nH]4)C3)CC2)nc1
InChIInChI=1S/C21H27N5O2/c1-16(27)17-2-3-19(23-12-17)25-10-7-21(8-11-25)6-4-20(28)26(14-21)9-5-18-13-22-15-24-18/h2-3,12-13,15H,4-11,14H2,1H3,(H,22,24)
InChIKeyPCNHKMALHDKNPE-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.46
Rot. Bonds5

About 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70788707) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70788707
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(=O)c1ccc(N2CCC3(CCC(=O)N(CCc4cnc[nH]4)C3)CC2)nc1
InChIInChI=1S/C21H27N5O2/c1-16(27)17-2-3-19(23-12-17)25-10-7-21(8-11-25)6-4-20(28)26(14-21)9-5-18-13-22-15-24-18/h2-3,12-13,15H,4-11,14H2,1H3,(H,22,24)
InChIKeyPCNHKMALHDKNPE-UHFFFAOYSA-N
XLogP2.46
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70788707) is 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one is CC(=O)c1ccc(N2CCC3(CCC(=O)N(CCc4cnc[nH]4)C3)CC2)nc1.
What is the InChIKey of 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PCNHKMALHDKNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16(27)17-2-3-19(23-12-17)25-10-7-21(8-11-25)6-4-20(28)26(14-21)9-5-18-13-22-15-24-18/h2-3,12-13,15H,4-11,14H2,1H3,(H,22,24).
What are the key properties of 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 381.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-acetyl-2-pyridinyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70788707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).