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

C25H33N3O2 — CID 54667776

IUPAC2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
SMILESCN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C25H33N3O2/c1-26(2)17-24(30)27-14-6-7-15-28-22(16-27)25(23(28)18-29)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-5,8-13,22-23,25,29H,6-7,14-18H2,1-2H3/t22-,23-,25-/m1/s1
InChIKeyXOEXXRKEOJLPAM-VDKIKQQVSA-N
MW407.56 g/mol
LogP2.67
Rot. Bonds5

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

2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone (PubChem CID 54667776) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
PubChem CID54667776
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
SMILESCN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C25H33N3O2/c1-26(2)17-24(30)27-14-6-7-15-28-22(16-27)25(23(28)18-29)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-5,8-13,22-23,25,29H,6-7,14-18H2,1-2H3/t22-,23-,25-/m1/s1
InChIKeyXOEXXRKEOJLPAM-VDKIKQQVSA-N
XLogP2.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666678
2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668585
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
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-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54667927
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668438
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668649
(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669334
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-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
CID 54668922

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone (CID 54667776) is 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone is CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1.
What is the InChIKey of 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?
The InChIKey is XOEXXRKEOJLPAM-VDKIKQQVSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-26(2)17-24(30)27-14-6-7-15-28-22(16-27)25(23(28)18-29)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-5,8-13,22-23,25,29H,6-7,14-18H2,1-2H3/t22-,23-,25-/m1/s1.
What are the key properties of 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?
2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone has a molecular weight of 407.56 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone is sourced from PubChem (CID 54667776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).