[(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone

C24H26ClN3O3 — CID 24992700

IUPAC[(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1
InChIInChI=1S/C24H26ClN3O3/c1-13-9-15(25)5-6-17(13)21-8-7-18-19(24(29)28-11-16(12-28)30-4)10-20-22(23(18)31-21)26-14(2)27(20)3/h5-6,9-10,16,21H,7-8,11-12H2,1-4H3/t21-/m0/s1
InChIKeyAEZTVIRXMXYESO-NRFANRHFSA-N
MW439.94 g/mol
LogP4.38
Rot. Bonds3

About [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone

[(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 24992700) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID24992700
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name[(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1
InChIInChI=1S/C24H26ClN3O3/c1-13-9-15(25)5-6-17(13)21-8-7-18-19(24(29)28-11-16(12-28)30-4)10-20-22(23(18)31-21)26-14(2)27(20)3/h5-6,9-10,16,21H,7-8,11-12H2,1-4H3/t21-/m0/s1
InChIKeyAEZTVIRXMXYESO-NRFANRHFSA-N
XLogP4.38
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone with MolForge

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Related Compounds

(8S)-8-(4-fluorophenyl)-N,N,2,3-tetramethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602797
(8S)-8-(4-Fluoro-2-methyl-phenyl)-2,3-dimethyl-3,6,7,8-tetrahydro-chromeno[7,8-d]imidazole-5-carboxylic Acid Dimethylamide
CID 15602801
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 15602802
(Azetidin-1-yl)[(8S)-2,3-dimethyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]methanone
CID 15602911
(8S)-N-cyclopropyl-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602917
(8S)-2,3-Dimethyl-8-(2-methyl-thiophen-3-yl)-3,6,7,8-tetrahydro-chromeno[7,8-d]imidazole-5-carboxylic acid dimethylamide
CID 15603010
(8S)-N,N,2,3-Tetramethyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole-5-carboxamide
CID 15604459
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-ethoxyazetidin-1-yl)methanone
CID 24875367
(8S)-N-(cyclopropylmethyl)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 24992365
(8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 24992367
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone
CID 24996825
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone
CID 24996827

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone (CID 24992700) is [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone is COC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1.
What is the InChIKey of [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is AEZTVIRXMXYESO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-13-9-15(25)5-6-17(13)21-8-7-18-19(24(29)28-11-16(12-28)30-4)10-20-22(23(18)31-21)26-14(2)27(20)3/h5-6,9-10,16,21H,7-8,11-12H2,1-4H3/t21-/m0/s1.
What are the key properties of [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone?
[(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 439.94 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(4-chloro-2-methylphenyl)-2,3-dimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 24992700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).