1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone

C27H35N3O3 — CID 54667927

IUPAC1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C27H35N3O3/c31-20-25-27(23-10-8-22(9-11-23)21-6-2-1-3-7-21)24-18-29(12-4-5-13-30(24)25)26(32)19-28-14-16-33-17-15-28/h1-3,6-11,24-25,27,31H,4-5,12-20H2/t24-,25-,27+/m1/s1
InChIKeyYYRMYXBGXGANGU-SLQPCKNISA-N
MW449.60 g/mol
LogP2.44
Rot. Bonds5

About 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (PubChem CID 54667927) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
PubChem CID54667927
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C27H35N3O3/c31-20-25-27(23-10-8-22(9-11-23)21-6-2-1-3-7-21)24-18-29(12-4-5-13-30(24)25)26(32)19-28-14-16-33-17-15-28/h1-3,6-11,24-25,27,31H,4-5,12-20H2/t24-,25-,27+/m1/s1
InChIKeyYYRMYXBGXGANGU-SLQPCKNISA-N
XLogP2.44
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(8R,9R,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54667924
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54667926
1-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54668479
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54668480
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54669000
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-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668438
(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669334
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
CID 54668922
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668049
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (CID 54667927) is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1.
What is the InChIKey of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The InChIKey is YYRMYXBGXGANGU-SLQPCKNISA-N. The full InChI is InChI=1S/C27H35N3O3/c31-20-25-27(23-10-8-22(9-11-23)21-6-2-1-3-7-21)24-18-29(12-4-5-13-30(24)25)26(32)19-28-14-16-33-17-15-28/h1-3,6-11,24-25,27,31H,4-5,12-20H2/t24-,25-,27+/m1/s1.
What are the key properties of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone has a molecular weight of 449.60 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 54667927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).