1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea

C22H20N4O4 — CID 67135501

IUPAC1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea
SMILESO=C(Nc1cc(=O)c2ccccc2[nH]1)Nc1cccc2c1C1CC(O)CCN1C2=O
InChIInChI=1S/C22H20N4O4/c27-12-8-9-26-17(10-12)20-14(21(26)29)5-3-7-16(20)24-22(30)25-19-11-18(28)13-4-1-2-6-15(13)23-19/h1-7,11-12,17,27H,8-10H2,(H3,23,24,25,28,30)
InChIKeyQBRGDKYUELXFIY-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.82
Rot. Bonds2

About 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea

1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea (PubChem CID 67135501) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea
PubChem CID67135501
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea
SMILESO=C(Nc1cc(=O)c2ccccc2[nH]1)Nc1cccc2c1C1CC(O)CCN1C2=O
InChIInChI=1S/C22H20N4O4/c27-12-8-9-26-17(10-12)20-14(21(26)29)5-3-7-16(20)24-22(30)25-19-11-18(28)13-4-1-2-6-15(13)23-19/h1-7,11-12,17,27H,8-10H2,(H3,23,24,25,28,30)
InChIKeyQBRGDKYUELXFIY-UHFFFAOYSA-N
XLogP2.82
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea?
The IUPAC name of 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea (CID 67135501) is 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea?
The canonical SMILES for 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea is O=C(Nc1cc(=O)c2ccccc2[nH]1)Nc1cccc2c1C1CC(O)CCN1C2=O.
What is the InChIKey of 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea?
The InChIKey is QBRGDKYUELXFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-12-8-9-26-17(10-12)20-14(21(26)29)5-3-7-16(20)24-22(30)25-19-11-18(28)13-4-1-2-6-15(13)23-19/h1-7,11-12,17,27H,8-10H2,(H3,23,24,25,28,30).
What are the key properties of 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea?
1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea has a molecular weight of 404.43 g/mol, XLogP of 2.82, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(4-oxo-1H-quinolin-2-yl)urea is sourced from PubChem (CID 67135501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).