1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone

C25H32N2O3 — CID 54668438

IUPAC1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H]2CO
InChIInChI=1S/C25H32N2O3/c1-18-6-5-7-21(14-18)19-8-10-20(11-9-19)25-22-15-26(24(29)17-30-2)12-3-4-13-27(22)23(25)16-28/h5-11,14,22-23,25,28H,3-4,12-13,15-17H2,1-2H3/t22-,23+,25+/m1/s1
InChIKeyCXLMEFGQXUEUDT-CUYJMHBOSA-N
MW408.54 g/mol
LogP3.06
Rot. Bonds5

About 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone

1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone (PubChem CID 54668438) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
PubChem CID54668438
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H]2CO
InChIInChI=1S/C25H32N2O3/c1-18-6-5-7-21(14-18)19-8-10-20(11-9-19)25-22-15-26(24(29)17-30-2)12-3-4-13-27(22)23(25)16-28/h5-11,14,22-23,25,28H,3-4,12-13,15-17H2,1-2H3/t22-,23+,25+/m1/s1
InChIKeyCXLMEFGQXUEUDT-CUYJMHBOSA-N
XLogP3.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54669000
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668049
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668649
(8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669117
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54667776
1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54668934
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 70701244
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668855
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 158460936
cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666808

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?
The IUPAC name of 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone (CID 54668438) is 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone is COCC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H]2CO.
What is the InChIKey of 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?
The InChIKey is CXLMEFGQXUEUDT-CUYJMHBOSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18-6-5-7-21(14-18)19-8-10-20(11-9-19)25-22-15-26(24(29)17-30-2)12-3-4-13-27(22)23(25)16-28/h5-11,14,22-23,25,28H,3-4,12-13,15-17H2,1-2H3/t22-,23+,25+/m1/s1.
What are the key properties of 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone has a molecular weight of 408.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone is sourced from PubChem (CID 54668438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).