3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one

C29H34N2O2 — CID 170391595

IUPAC3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one
SMILESCC(C)(C)CCCCCc1ccc2nc(CCC(=O)C3=CC(=O)C4C=CC=CC4=C3)cn2c1
InChIInChI=1S/C29H34N2O2/c1-29(2,3)16-8-4-5-9-21-12-15-28-30-24(20-31(28)19-21)13-14-26(32)23-17-22-10-6-7-11-25(22)27(33)18-23/h6-7,10-12,15,17-20,25H,4-5,8-9,13-14,16H2,1-3H3
InChIKeyBJZHGZZWQKXGRK-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.16
Rot. Bonds9

About 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one

3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one (PubChem CID 170391595) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one.

Molecular Properties

Compound Name3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one
PubChem CID170391595
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one
SMILESCC(C)(C)CCCCCc1ccc2nc(CCC(=O)C3=CC(=O)C4C=CC=CC4=C3)cn2c1
InChIInChI=1S/C29H34N2O2/c1-29(2,3)16-8-4-5-9-21-12-15-28-30-24(20-31(28)19-21)13-14-26(32)23-17-22-10-6-7-11-25(22)27(33)18-23/h6-7,10-12,15,17-20,25H,4-5,8-9,13-14,16H2,1-3H3
InChIKeyBJZHGZZWQKXGRK-UHFFFAOYSA-N
XLogP6.16
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one 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 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one?
The IUPAC name of 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one (CID 170391595) is 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one.
What is the SMILES notation for 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one?
The canonical SMILES for 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one is CC(C)(C)CCCCCc1ccc2nc(CCC(=O)C3=CC(=O)C4C=CC=CC4=C3)cn2c1.
What is the InChIKey of 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one?
The InChIKey is BJZHGZZWQKXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-29(2,3)16-8-4-5-9-21-12-15-28-30-24(20-31(28)19-21)13-14-26(32)23-17-22-10-6-7-11-25(22)27(33)18-23/h6-7,10-12,15,17-20,25H,4-5,8-9,13-14,16H2,1-3H3.
What are the key properties of 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one?
3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one has a molecular weight of 442.60 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one is sourced from PubChem (CID 170391595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).