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

C31H32N2O2 — CID 54668922

IUPAC1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C31H32N2O2/c34-23-29-31(27-17-15-25(16-18-27)14-13-24-9-3-1-4-10-24)28-22-32(19-7-8-20-33(28)29)30(35)21-26-11-5-2-6-12-26/h1-6,9-12,15-18,28-29,31,34H,7-8,19-23H2/t28-,29-,31-/m1/s1
InChIKeyWYEAORYGKBQIID-QPWMFTQFSA-N
MW464.61 g/mol
LogP4.08
Rot. Bonds4

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

1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone (PubChem CID 54668922) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
PubChem CID54668922
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C31H32N2O2/c34-23-29-31(27-17-15-25(16-18-27)14-13-24-9-3-1-4-10-24)28-22-32(19-7-8-20-33(28)29)30(35)21-26-11-5-2-6-12-26/h1-6,9-12,15-18,28-29,31,34H,7-8,19-23H2/t28-,29-,31-/m1/s1
InChIKeyWYEAORYGKBQIID-QPWMFTQFSA-N
XLogP4.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
CID 54668289
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
(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668226
(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668225
1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone
CID 54668177
1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone
CID 161435366
1-[(8S,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one
CID 54667652
1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one
CID 54667654
(8S,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668938
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
(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone?
The IUPAC name of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone (CID 54668922) is 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone?
The canonical SMILES for 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1.
What is the InChIKey of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone?
The InChIKey is WYEAORYGKBQIID-QPWMFTQFSA-N. The full InChI is InChI=1S/C31H32N2O2/c34-23-29-31(27-17-15-25(16-18-27)14-13-24-9-3-1-4-10-24)28-22-32(19-7-8-20-33(28)29)30(35)21-26-11-5-2-6-12-26/h1-6,9-12,15-18,28-29,31,34H,7-8,19-23H2/t28-,29-,31-/m1/s1.
What are the key properties of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone?
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone has a molecular weight of 464.61 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone is sourced from PubChem (CID 54668922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).