2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile

C25H31N3O — CID 147809740

IUPAC2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile
SMILESCc1ncc(CCCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1C#N
InChIInChI=1S/C25H31N3O/c1-20-22(17-26)16-21(18-28-20)8-2-4-10-24(23-9-3-7-14-27-23)13-15-29-25(19-24)11-5-6-12-25/h3,7,9,14,16,18H,2,4-6,8,10-13,15,19H2,1H3/t24-/m1/s1
InChIKeyHNDFNLDLOGHQFZ-XMMPIXPASA-N
MW389.54 g/mol
LogP5.43
Rot. Bonds6

About 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile

2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile (PubChem CID 147809740) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile
PubChem CID147809740
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile
SMILESCc1ncc(CCCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1C#N
InChIInChI=1S/C25H31N3O/c1-20-22(17-26)16-21(18-28-20)8-2-4-10-24(23-9-3-7-14-27-23)13-15-29-25(19-24)11-5-6-12-25/h3,7,9,14,16,18H,2,4-6,8,10-13,15,19H2,1H3/t24-/m1/s1
InChIKeyHNDFNLDLOGHQFZ-XMMPIXPASA-N
XLogP5.43
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile (CID 147809740) is 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile is Cc1ncc(CCCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1C#N.
What is the InChIKey of 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile?
The InChIKey is HNDFNLDLOGHQFZ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31N3O/c1-20-22(17-26)16-21(18-28-20)8-2-4-10-24(23-9-3-7-14-27-23)13-15-29-25(19-24)11-5-6-12-25/h3,7,9,14,16,18H,2,4-6,8,10-13,15,19H2,1H3/t24-/m1/s1.
What are the key properties of 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile?
2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile has a molecular weight of 389.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile is sourced from PubChem (CID 147809740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).