1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea

C20H22N4O3 — CID 122187797

IUPAC1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea
SMILESCO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cc(C)ccn4)c3[C@@H]2C1
InChIInChI=1S/C20H22N4O3/c1-12-6-8-21-17(10-12)23-20(26)22-15-5-3-4-14-18(15)16-11-13(27-2)7-9-24(16)19(14)25/h3-6,8,10,13,16H,7,9,11H2,1-2H3,(H2,21,22,23,26)/t13-,16+/m1/s1
InChIKeyLJJPTZDFLIRAPR-CJNGLKHVSA-N
MW366.42 g/mol
LogP3.34
Rot. Bonds3

About 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea

1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea (PubChem CID 122187797) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea
PubChem CID122187797
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea
SMILESCO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cc(C)ccn4)c3[C@@H]2C1
InChIInChI=1S/C20H22N4O3/c1-12-6-8-21-17(10-12)23-20(26)22-15-5-3-4-14-18(15)16-11-13(27-2)7-9-24(16)19(14)25/h3-6,8,10,13,16H,7,9,11H2,1-2H3,(H2,21,22,23,26)/t13-,16+/m1/s1
InChIKeyLJJPTZDFLIRAPR-CJNGLKHVSA-N
XLogP3.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea (CID 122187797) is 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea is CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cc(C)ccn4)c3[C@@H]2C1.
What is the InChIKey of 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea?
The InChIKey is LJJPTZDFLIRAPR-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12-6-8-21-17(10-12)23-20(26)22-15-5-3-4-14-18(15)16-11-13(27-2)7-9-24(16)19(14)25/h3-6,8,10,13,16H,7,9,11H2,1-2H3,(H2,21,22,23,26)/t13-,16+/m1/s1.
What are the key properties of 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea?
1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea has a molecular weight of 366.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(4-methyl-2-pyridinyl)urea is sourced from PubChem (CID 122187797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).