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

C23H22N4O3 — CID 67284820

IUPAC1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCOc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc2ccccc12
InChIInChI=1S/C23H22N4O3/c1-30-19-13-20(24-16-9-3-2-7-14(16)19)26-23(29)25-17-10-6-8-15-21(17)18-11-4-5-12-27(18)22(15)28/h2-3,6-10,13,18H,4-5,11-12H2,1H3,(H2,24,25,26,29)
InChIKeyCIQQNJQVGQVLBS-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.57
Rot. Bonds3

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

1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (PubChem CID 67284820) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
PubChem CID67284820
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCOc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc2ccccc12
InChIInChI=1S/C23H22N4O3/c1-30-19-13-20(24-16-9-3-2-7-14(16)19)26-23(29)25-17-10-6-8-15-21(17)18-11-4-5-12-27(18)22(15)28/h2-3,6-10,13,18H,4-5,11-12H2,1H3,(H2,24,25,26,29)
InChIKeyCIQQNJQVGQVLBS-UHFFFAOYSA-N
XLogP4.57
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The IUPAC name of 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (CID 67284820) is 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.
What is the SMILES notation for 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The canonical SMILES for 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is COc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc2ccccc12.
What is the InChIKey of 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The InChIKey is CIQQNJQVGQVLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-30-19-13-20(24-16-9-3-2-7-14(16)19)26-23(29)25-17-10-6-8-15-21(17)18-11-4-5-12-27(18)22(15)28/h2-3,6-10,13,18H,4-5,11-12H2,1H3,(H2,24,25,26,29).
What are the key properties of 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea has a molecular weight of 402.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyquinolin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is sourced from PubChem (CID 67284820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).