(3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one

C23H27Cl2N3O — CID 159187628

IUPAC(3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one
SMILESCCCCC[C@H](C)CC(=O)c1cnc2c(c1)nc(Cc1c(Cl)cccc1Cl)n2C
InChIInChI=1S/C23H27Cl2N3O/c1-4-5-6-8-15(2)11-21(29)16-12-20-23(26-14-16)28(3)22(27-20)13-17-18(24)9-7-10-19(17)25/h7,9-10,12,14-15H,4-6,8,11,13H2,1-3H3/t15-/m0/s1
InChIKeyKNROVYYEIBWMAW-HNNXBMFYSA-N
MW432.40 g/mol
LogP6.66
Rot. Bonds9

About (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one

(3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one (PubChem CID 159187628) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one.

Molecular Properties

Compound Name(3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one
PubChem CID159187628
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC Name(3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one
SMILESCCCCC[C@H](C)CC(=O)c1cnc2c(c1)nc(Cc1c(Cl)cccc1Cl)n2C
InChIInChI=1S/C23H27Cl2N3O/c1-4-5-6-8-15(2)11-21(29)16-12-20-23(26-14-16)28(3)22(27-20)13-17-18(24)9-7-10-19(17)25/h7,9-10,12,14-15H,4-6,8,11,13H2,1-3H3/t15-/m0/s1
InChIKeyKNROVYYEIBWMAW-HNNXBMFYSA-N
XLogP6.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methylnonan-1-one
CID 158869224
1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-2-(4-ethylcyclohexyl)ethanone
CID 147655462
2-butyl-3-methylimidazo[4,5-b]pyridine-6-carboxylic acid
CID 82475545
2-(2-chlorophenyl)-N-ethyl-3-methyl-N-propylimidazo[4,5-b]pyridine-6-carboxamide
CID 70769765
2-(2-chlorophenyl)-N,3-dimethyl-N-propylimidazo[4,5-b]pyridine-6-carboxamide
CID 70725218
2-(2-chlorophenyl)-N-ethyl-N,3-dimethylimidazo[4,5-b]pyridine-6-carboxamide
CID 70735389
(3R)-3-methyl-1-(1-methylimidazol-2-yl)decan-1-one
CID 122382821
1-(2,6-dichlorophenyl)-4-methylheptan-2-one
CID 63409402
6-chloro-3-methyl-2-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 84688903
1-(2,6-dichlorophenyl)heptan-1-amine
CID 115833237
2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(3-methylphenyl)pentanamide
CID 51067007
4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]benzoic acid
CID 82070616

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one?
The IUPAC name of (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one (CID 159187628) is (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one.
What is the SMILES notation for (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one?
The canonical SMILES for (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one is CCCCC[C@H](C)CC(=O)c1cnc2c(c1)nc(Cc1c(Cl)cccc1Cl)n2C.
What is the InChIKey of (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one?
The InChIKey is KNROVYYEIBWMAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c1-4-5-6-8-15(2)11-21(29)16-12-20-23(26-14-16)28(3)22(27-20)13-17-18(24)9-7-10-19(17)25/h7,9-10,12,14-15H,4-6,8,11,13H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one?
(3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one has a molecular weight of 432.40 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2,6-dichlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]-3-methyloctan-1-one is sourced from PubChem (CID 159187628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).