5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile

C14H14ClN5O2 — CID 164642151

IUPAC5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CCC[C@@]3(C2)NC(=O)NC3=O)c(Cl)cc1C#N
InChIInChI=1S/C14H14ClN5O2/c1-8-9(6-16)5-10(15)11(17-8)20-4-2-3-14(7-20)12(21)18-13(22)19-14/h5H,2-4,7H2,1H3,(H2,18,19,21,22)/t14-/m0/s1
InChIKeyVCJFBHPFFBMYQB-AWEZNQCLSA-N
MW319.75 g/mol
LogP1.09
Rot. Bonds1

About 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile

5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile (PubChem CID 164642151) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile
PubChem CID164642151
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Name5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CCC[C@@]3(C2)NC(=O)NC3=O)c(Cl)cc1C#N
InChIInChI=1S/C14H14ClN5O2/c1-8-9(6-16)5-10(15)11(17-8)20-4-2-3-14(7-20)12(21)18-13(22)19-14/h5H,2-4,7H2,1H3,(H2,18,19,21,22)/t14-/m0/s1
InChIKeyVCJFBHPFFBMYQB-AWEZNQCLSA-N
XLogP1.09
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile (CID 164642151) is 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile is Cc1nc(N2CCC[C@@]3(C2)NC(=O)NC3=O)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile?
The InChIKey is VCJFBHPFFBMYQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14ClN5O2/c1-8-9(6-16)5-10(15)11(17-8)20-4-2-3-14(7-20)12(21)18-13(22)19-14/h5H,2-4,7H2,1H3,(H2,18,19,21,22)/t14-/m0/s1.
What are the key properties of 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile?
5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile has a molecular weight of 319.75 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(5S)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 164642151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).