2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone

C24H32N4O2 — CID 54668585

IUPAC2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
SMILESCN(C)CC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO
InChIInChI=1S/C24H32N4O2/c1-26(2)16-23(30)27-12-3-4-13-28-21(15-27)24(22(28)17-29)19-9-7-18(8-10-19)20-6-5-11-25-14-20/h5-11,14,21-22,24,29H,3-4,12-13,15-17H2,1-2H3/t21-,22+,24+/m1/s1
InChIKeyNFWIPWDVLUFCCY-GPXNEJASSA-N
MW408.55 g/mol
LogP2.06
Rot. Bonds5

About 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone

2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone (PubChem CID 54668585) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
PubChem CID54668585
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
SMILESCN(C)CC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO
InChIInChI=1S/C24H32N4O2/c1-26(2)16-23(30)27-12-3-4-13-28-21(15-27)24(22(28)17-29)19-9-7-18(8-10-19)20-6-5-11-25-14-20/h5-11,14,21-22,24,29H,3-4,12-13,15-17H2,1-2H3/t21-,22+,24+/m1/s1
InChIKeyNFWIPWDVLUFCCY-GPXNEJASSA-N
XLogP2.06
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone with MolForge

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Related Compounds

2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54667776
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
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
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908
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,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668367
[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667346
(8R,9R,10S)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667327
(8S,9R,10S)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667334
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)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54666578
cyclopropyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669410

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?
The IUPAC name of 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) is 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone is CN(C)CC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO.
What is the InChIKey of 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?
The InChIKey is NFWIPWDVLUFCCY-GPXNEJASSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-26(2)16-23(30)27-12-3-4-13-28-21(15-27)24(22(28)17-29)19-9-7-18(8-10-19)20-6-5-11-25-14-20/h5-11,14,21-22,24,29H,3-4,12-13,15-17H2,1-2H3/t21-,22+,24+/m1/s1.
What are the key properties of 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?
2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone has a molecular weight of 408.55 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone is sourced from PubChem (CID 54668585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).