2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile

C23H31N5O2 — CID 12790503

IUPAC2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIInChI=1S/C23H31N5O2/c24-18-19-6-5-9-25-22(19)27-14-12-26(13-15-27)10-3-4-11-28-20(29)16-23(17-21(28)30)7-1-2-8-23/h5-6,9H,1-4,7-8,10-17H2
InChIKeyUOQBJPMDVYXRCJ-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 12790503) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID12790503
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIInChI=1S/C23H31N5O2/c24-18-19-6-5-9-25-22(19)27-14-12-26(13-15-27)10-3-4-11-28-20(29)16-23(17-21(28)30)7-1-2-8-23/h5-6,9H,1-4,7-8,10-17H2
InChIKeyUOQBJPMDVYXRCJ-UHFFFAOYSA-N
XLogP2.56
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 12790503) is 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1.
What is the InChIKey of 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UOQBJPMDVYXRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c24-18-19-6-5-9-25-22(19)27-14-12-26(13-15-27)10-3-4-11-28-20(29)16-23(17-21(28)30)7-1-2-8-23/h5-6,9H,1-4,7-8,10-17H2.
What are the key properties of 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 409.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 12790503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).