1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea

C20H20N4O2S2 — CID 46909510

IUPAC1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIInChI=1S/C20H20N4O2S2/c25-18-13-4-3-5-14(22-19(26)23-16-6-1-2-8-21-16)17(13)15-12-20(7-9-24(15)18)27-10-11-28-20/h1-6,8,15H,7,9-12H2,(H2,21,22,23,26)
InChIKeyVYIRYOGIKCRYCM-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.19
Rot. Bonds2

About 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea

1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea (PubChem CID 46909510) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea
PubChem CID46909510
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIInChI=1S/C20H20N4O2S2/c25-18-13-4-3-5-14(22-19(26)23-16-6-1-2-8-21-16)17(13)15-12-20(7-9-24(15)18)27-10-11-28-20/h1-6,8,15H,7,9-12H2,(H2,21,22,23,26)
InChIKeyVYIRYOGIKCRYCM-UHFFFAOYSA-N
XLogP4.19
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea with MolForge

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Related Compounds

N'-(Pyrrolidino(2,1-B)Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea
CID 445840
1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea
CID 11130623
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(1,3-thiazol-4-yl)urea
CID 46908045
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048
1-(5-methylpyrazin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46908049
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 46908050
1-(6-bromo-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46909408
1-(3-methyl-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46909508
1-(6-fluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46909509
1-(6-Oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyrazin-2-ylurea
CID 46909511
1-(5-bromo-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46909512
1-(6-methylpyrazin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 67135258

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea?
The IUPAC name of 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea (CID 46909510) is 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea.
What is the SMILES notation for 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea?
The canonical SMILES for 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea is O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3.
What is the InChIKey of 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea?
The InChIKey is VYIRYOGIKCRYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c25-18-13-4-3-5-14(22-19(26)23-16-6-1-2-8-21-16)17(13)15-12-20(7-9-24(15)18)27-10-11-28-20/h1-6,8,15H,7,9-12H2,(H2,21,22,23,26).
What are the key properties of 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea?
1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea has a molecular weight of 412.54 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dithiolane]-10-yl)-3-pyridin-2-ylurea is sourced from PubChem (CID 46909510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).