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

C31H30N2O2 — CID 170391589

IUPAC3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one
SMILESCC(C)(CCc1ccc2nc(CCC(=O)C3=CC(=O)C4C=CC=CC4=C3)cn2c1)c1ccccc1
InChIInChI=1S/C31H30N2O2/c1-31(2,25-9-4-3-5-10-25)17-16-22-12-15-30-32-26(21-33(30)20-22)13-14-28(34)24-18-23-8-6-7-11-27(23)29(35)19-24/h3-12,15,18-21,27H,13-14,16-17H2,1-2H3
InChIKeyVXQBYGCQQWISGF-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.92
Rot. Bonds8

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

3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one (PubChem CID 170391589) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one.

Molecular Properties

Compound Name3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one
PubChem CID170391589
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one
SMILESCC(C)(CCc1ccc2nc(CCC(=O)C3=CC(=O)C4C=CC=CC4=C3)cn2c1)c1ccccc1
InChIInChI=1S/C31H30N2O2/c1-31(2,25-9-4-3-5-10-25)17-16-22-12-15-30-32-26(21-33(30)20-22)13-14-28(34)24-18-23-8-6-7-11-27(23)29(35)19-24/h3-12,15,18-21,27H,13-14,16-17H2,1-2H3
InChIKeyVXQBYGCQQWISGF-UHFFFAOYSA-N
XLogP5.92
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[6-(6,6-dimethylheptyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one
CID 170391595
1-(1H-indazol-4-yl)-3-[6-(3-phenylpropyl)imidazo[1,2-a]pyridin-2-yl]propan-1-one
CID 170391571
tert-butyl N-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]carbamate
CID 155167651
2-[(3-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylic acid
CID 82223479
2-[2-(dimethylamino)ethyl]imidazo[1,2-a]pyridine-6-carboxylic acid
CID 117130963
1-cyclopropyl-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
CID 79417170
2-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridine-6-carbaldehyde
CID 117130572
tert-butyl N-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethyl]carbamate
CID 82184406
tert-butyl N-[(6-formylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 155167684
N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfamoyl]-1-phenylmethanamine
CID 56916812
2-methyl-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid
CID 81228979
(2S)-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]propanoic acid
CID 83192556

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one?
The IUPAC name of 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one (CID 170391589) is 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one.
What is the SMILES notation for 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one?
The canonical SMILES for 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one is CC(C)(CCc1ccc2nc(CCC(=O)C3=CC(=O)C4C=CC=CC4=C3)cn2c1)c1ccccc1.
What is the InChIKey of 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one?
The InChIKey is VXQBYGCQQWISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2/c1-31(2,25-9-4-3-5-10-25)17-16-22-12-15-30-32-26(21-33(30)20-22)13-14-28(34)24-18-23-8-6-7-11-27(23)29(35)19-24/h3-12,15,18-21,27H,13-14,16-17H2,1-2H3.
What are the key properties of 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one?
3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one has a molecular weight of 462.59 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one is sourced from PubChem (CID 170391589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).