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

C25H32N2O4 — CID 54668649

IUPAC1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@H]2C1
InChIInChI=1S/C25H32N2O4/c1-30-17-24(29)26-13-3-4-14-27-22(15-26)25(23(27)16-28)20-7-5-18(6-8-20)19-9-11-21(31-2)12-10-19/h5-12,22-23,25,28H,3-4,13-17H2,1-2H3/t22-,23-,25-/m1/s1
InChIKeyDBAXGKQCDLOEIZ-VDKIKQQVSA-N
MW424.54 g/mol
LogP2.76
Rot. Bonds6

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

1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone (PubChem CID 54668649) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
PubChem CID54668649
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@H]2C1
InChIInChI=1S/C25H32N2O4/c1-30-17-24(29)26-13-3-4-14-27-22(15-26)25(23(27)16-28)20-7-5-18(6-8-20)19-9-11-21(31-2)12-10-19/h5-12,22-23,25,28H,3-4,13-17H2,1-2H3/t22-,23-,25-/m1/s1
InChIKeyDBAXGKQCDLOEIZ-VDKIKQQVSA-N
XLogP2.76
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54669000
(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667372
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666613
1-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666618
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668438
(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668684
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,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668906
(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669579
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

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?
The IUPAC name of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone (CID 54668649) is 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone is COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@H]2C1.
What is the InChIKey of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?
The InChIKey is DBAXGKQCDLOEIZ-VDKIKQQVSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-30-17-24(29)26-13-3-4-14-27-22(15-26)25(23(27)16-28)20-7-5-18(6-8-20)19-9-11-21(31-2)12-10-19/h5-12,22-23,25,28H,3-4,13-17H2,1-2H3/t22-,23-,25-/m1/s1.
What are the key properties of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone has a molecular weight of 424.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone is sourced from PubChem (CID 54668649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).