1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea

C21H22N4O4 — CID 67471491

IUPAC1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea
SMILESCc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)n1
InChIInChI=1S/C21H22N4O4/c1-13-4-2-7-17(22-13)24-20(27)23-15-6-3-5-14-18(15)16-12-21(28-10-11-29-21)8-9-25(16)19(14)26/h2-7,16H,8-12H2,1H3,(H2,22,23,24,27)
InChIKeyYTFLYBIUUKGWSA-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.07
Rot. Bonds2

About 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea

1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea (PubChem CID 67471491) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea
PubChem CID67471491
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea
SMILESCc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)n1
InChIInChI=1S/C21H22N4O4/c1-13-4-2-7-17(22-13)24-20(27)23-15-6-3-5-14-18(15)16-12-21(28-10-11-29-21)8-9-25(16)19(14)26/h2-7,16H,8-12H2,1H3,(H2,22,23,24,27)
InChIKeyYTFLYBIUUKGWSA-UHFFFAOYSA-N
XLogP3.07
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea (CID 67471491) is 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea is Cc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea?
The InChIKey is YTFLYBIUUKGWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-4-2-7-17(22-13)24-20(27)23-15-6-3-5-14-18(15)16-12-21(28-10-11-29-21)8-9-25(16)19(14)26/h2-7,16H,8-12H2,1H3,(H2,22,23,24,27).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea?
1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea has a molecular weight of 394.43 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-(6-oxospiro[1,3,4,10b-tetrahydropyrido[2,1-a]isoindole-2,2'-1,3-dioxolane]-10-yl)urea is sourced from PubChem (CID 67471491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).