(1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one

C17H25N3O — CID 110126151

IUPAC(1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
SMILESC[C@]12CCCCN(Cc3ccccn3)[C@H]1CCCC(=O)N2
InChIInChI=1S/C17H25N3O/c1-17-10-3-5-12-20(13-14-7-2-4-11-18-14)15(17)8-6-9-16(21)19-17/h2,4,7,11,15H,3,5-6,8-10,12-13H2,1H3,(H,19,21)/t15-,17-/m0/s1
InChIKeyZYADBCGDUUHAAJ-RDJZCZTQSA-N
MW287.41 g/mol
LogP2.49
Rot. Bonds2

About (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one

(1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one (PubChem CID 110126151) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one.

Molecular Properties

Compound Name(1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
PubChem CID110126151
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
SMILESC[C@]12CCCCN(Cc3ccccn3)[C@H]1CCCC(=O)N2
InChIInChI=1S/C17H25N3O/c1-17-10-3-5-12-20(13-14-7-2-4-11-18-14)15(17)8-6-9-16(21)19-17/h2,4,7,11,15H,3,5-6,8-10,12-13H2,1H3,(H,19,21)/t15-,17-/m0/s1
InChIKeyZYADBCGDUUHAAJ-RDJZCZTQSA-N
XLogP2.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The IUPAC name of (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one (CID 110126151) is (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one.
What is the SMILES notation for (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The canonical SMILES for (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one is C[C@]12CCCCN(Cc3ccccn3)[C@H]1CCCC(=O)N2.
What is the InChIKey of (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The InChIKey is ZYADBCGDUUHAAJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17-10-3-5-12-20(13-14-7-2-4-11-18-14)15(17)8-6-9-16(21)19-17/h2,4,7,11,15H,3,5-6,8-10,12-13H2,1H3,(H,19,21)/t15-,17-/m0/s1.
What are the key properties of (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one?
(1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one has a molecular weight of 287.41 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one is sourced from PubChem (CID 110126151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).