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

C24H27N3O3 — CID 24996827

IUPAC[(8S)-2,3-dimethyl-8-(2-methylphenyl)-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](c2ccccc2C)O3)C1
InChIInChI=1S/C24H27N3O3/c1-14-7-5-6-8-17(14)21-10-9-18-19(24(28)27-12-16(13-27)29-4)11-20-22(23(18)30-21)25-15(2)26(20)3/h5-8,11,16,21H,9-10,12-13H2,1-4H3/t21-/m0/s1
InChIKeyVFSJGWJMHVBGRP-NRFANRHFSA-N
MW405.50 g/mol
LogP3.73
Rot. Bonds3

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

[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 24996827) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID24996827
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[(8S)-2,3-dimethyl-8-(2-methylphenyl)-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](c2ccccc2C)O3)C1
InChIInChI=1S/C24H27N3O3/c1-14-7-5-6-8-17(14)21-10-9-18-19(24(28)27-12-16(13-27)29-4)11-20-22(23(18)30-21)25-15(2)26(20)3/h5-8,11,16,21H,9-10,12-13H2,1-4H3/t21-/m0/s1
InChIKeyVFSJGWJMHVBGRP-NRFANRHFSA-N
XLogP3.73
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [(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) is [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [(8S)-2,3-dimethyl-8-(2-methylphenyl)-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](c2ccccc2C)O3)C1.
What is the InChIKey of [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is VFSJGWJMHVBGRP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-14-7-5-6-8-17(14)21-10-9-18-19(24(28)27-12-16(13-27)29-4)11-20-22(23(18)30-21)25-15(2)26(20)3/h5-8,11,16,21H,9-10,12-13H2,1-4H3/t21-/m0/s1.
What are the key properties of [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone?
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 405.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 24996827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).