1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea

C24H22N4O2 — CID 71457381

IUPAC1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea
SMILESO=C(Nc1ccc(-c2ccccc2)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C24H22N4O2/c29-23-18-9-6-10-19(22(18)20-11-4-5-14-28(20)23)26-24(30)27-21-13-12-17(15-25-21)16-7-2-1-3-8-16/h1-3,6-10,12-13,15,20H,4-5,11,14H2,(H2,25,26,27,30)
InChIKeyPKRTVNCJTKPZEP-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.07
Rot. Bonds3

About 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea

1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea (PubChem CID 71457381) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea
PubChem CID71457381
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea
SMILESO=C(Nc1ccc(-c2ccccc2)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C24H22N4O2/c29-23-18-9-6-10-19(22(18)20-11-4-5-14-28(20)23)26-24(30)27-21-13-12-17(15-25-21)16-7-2-1-3-8-16/h1-3,6-10,12-13,15,20H,4-5,11,14H2,(H2,25,26,27,30)
InChIKeyPKRTVNCJTKPZEP-UHFFFAOYSA-N
XLogP5.07
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea?
The IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea (CID 71457381) is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea.
What is the SMILES notation for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea?
The canonical SMILES for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea is O=C(Nc1ccc(-c2ccccc2)cn1)Nc1cccc2c1C1CCCCN1C2=O.
What is the InChIKey of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea?
The InChIKey is PKRTVNCJTKPZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c29-23-18-9-6-10-19(22(18)20-11-4-5-14-28(20)23)26-24(30)27-21-13-12-17(15-25-21)16-7-2-1-3-8-16/h1-3,6-10,12-13,15,20H,4-5,11,14H2,(H2,25,26,27,30).
What are the key properties of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea?
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea has a molecular weight of 398.47 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(5-phenyl-2-pyridinyl)urea is sourced from PubChem (CID 71457381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).