[(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C19H28N2O — CID 54667253

IUPAC[(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESC/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(C)C[C@H]23)cc1
InChIInChI=1S/C19H28N2O/c1-3-6-15-7-9-16(10-8-15)19-17-13-20(2)11-4-5-12-21(17)18(19)14-22/h3,6-10,17-19,22H,4-5,11-14H2,1-2H3/b6-3+/t17-,18-,19-/m1/s1
InChIKeyPLLFDQZGYNETRY-UXAGTLSVSA-N
MW300.45 g/mol
LogP2.57
Rot. Bonds3

About [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667253) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667253
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name[(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESC/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(C)C[C@H]23)cc1
InChIInChI=1S/C19H28N2O/c1-3-6-15-7-9-16(10-8-15)19-17-13-20(2)11-4-5-12-21(17)18(19)14-22/h3,6-10,17-19,22H,4-5,11-14H2,1-2H3/b6-3+/t17-,18-,19-/m1/s1
InChIKeyPLLFDQZGYNETRY-UXAGTLSVSA-N
XLogP2.57
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8R,9S,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667997
(8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667699
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
[(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667239
[(8R,9R,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667243
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
(4-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54667219
(4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54667214
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone
CID 54669059
(6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 139032630
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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667253) is [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(C)C[C@H]23)cc1.
What is the InChIKey of [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is PLLFDQZGYNETRY-UXAGTLSVSA-N. The full InChI is InChI=1S/C19H28N2O/c1-3-6-15-7-9-16(10-8-15)19-17-13-20(2)11-4-5-12-21(17)18(19)14-22/h3,6-10,17-19,22H,4-5,11-14H2,1-2H3/b6-3+/t17-,18-,19-/m1/s1.
What are the key properties of [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 300.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).