(1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one

C21H24N4O3S — CID 118257723

IUPAC(1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1ccccn1
InChIInChI=1S/C21H24N4O3S/c1-2-16-14-24(15-17-8-3-5-12-22-17)21(26)19-10-7-9-18(16)25(19)29(27,28)20-11-4-6-13-23-20/h2-6,8,11-13,16,18-19H,1,7,9-10,14-15H2/t16-,18-,19+/m1/s1
InChIKeyUGFJCGGWMSVTKI-QRQLOZEOSA-N
MW412.52 g/mol
LogP2.23
Rot. Bonds5

About (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118257723) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118257723
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1ccccn1
InChIInChI=1S/C21H24N4O3S/c1-2-16-14-24(15-17-8-3-5-12-22-17)21(26)19-10-7-9-18(16)25(19)29(27,28)20-11-4-6-13-23-20/h2-6,8,11-13,16,18-19H,1,7,9-10,14-15H2/t16-,18-,19+/m1/s1
InChIKeyUGFJCGGWMSVTKI-QRQLOZEOSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257718
(1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 166721556
(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267400
(5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 134331471
10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 123575579
(1R,5S)-2-cyclopentyl-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118022
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925939
3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925955
1-(pyridin-2-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
CID 91925942
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569
(5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267500

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118257723) is (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one is C=C[C@@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1ccccn1.
What is the InChIKey of (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is UGFJCGGWMSVTKI-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-16-14-24(15-17-8-3-5-12-22-17)21(26)19-10-7-9-18(16)25(19)29(27,28)20-11-4-6-13-23-20/h2-6,8,11-13,16,18-19H,1,7,9-10,14-15H2/t16-,18-,19+/m1/s1.
What are the key properties of (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 412.52 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118257723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).