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

C25H29N3O3 — CID 24875367

IUPAC[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-ethoxyazetidin-1-yl)methanone
SMILESCCOC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccccc2C)O3)C1
InChIInChI=1S/C25H29N3O3/c1-5-30-17-13-28(14-17)25(29)20-12-21-23(26-16(3)27(21)4)24-19(20)10-11-22(31-24)18-9-7-6-8-15(18)2/h6-9,12,17,22H,5,10-11,13-14H2,1-4H3/t22-/m0/s1
InChIKeyYUZRBHCMRKBDCD-QFIPXVFZSA-N
MW419.53 g/mol
LogP4.12
Rot. Bonds4

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

[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-ethoxyazetidin-1-yl)methanone (PubChem CID 24875367) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 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-ethoxyazetidin-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-ethoxyazetidin-1-yl)methanone
PubChem CID24875367
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-ethoxyazetidin-1-yl)methanone
SMILESCCOC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccccc2C)O3)C1
InChIInChI=1S/C25H29N3O3/c1-5-30-17-13-28(14-17)25(29)20-12-21-23(26-16(3)27(21)4)24-19(20)10-11-22(31-24)18-9-7-6-8-15(18)2/h6-9,12,17,22H,5,10-11,13-14H2,1-4H3/t22-/m0/s1
InChIKeyYUZRBHCMRKBDCD-QFIPXVFZSA-N
XLogP4.12
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.12
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-ethoxyazetidin-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-ethoxyazetidin-1-yl)methanone (CID 24875367) is [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-ethoxyazetidin-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-ethoxyazetidin-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-ethoxyazetidin-1-yl)methanone is CCOC1CN(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-ethoxyazetidin-1-yl)methanone?
The InChIKey is YUZRBHCMRKBDCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-30-17-13-28(14-17)25(29)20-12-21-23(26-16(3)27(21)4)24-19(20)10-11-22(31-24)18-9-7-6-8-15(18)2/h6-9,12,17,22H,5,10-11,13-14H2,1-4H3/t22-/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-ethoxyazetidin-1-yl)methanone?
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-ethoxyazetidin-1-yl)methanone has a molecular weight of 419.53 g/mol, XLogP of 4.12, 4 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-ethoxyazetidin-1-yl)methanone is sourced from PubChem (CID 24875367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).