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

C18H21N5O3 — CID 122187750

IUPAC1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(1-methylpyrazol-3-yl)urea
SMILESCO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccn(C)n4)c3[C@@H]2C1
InChIInChI=1S/C18H21N5O3/c1-22-8-7-15(21-22)20-18(25)19-13-5-3-4-12-16(13)14-10-11(26-2)6-9-23(14)17(12)24/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H2,19,20,21,25)/t11-,14+/m1/s1
InChIKeyJIJPYLYVOQUHBD-RISCZKNCSA-N
MW355.40 g/mol
LogP2.37
Rot. Bonds3

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

1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 122187750) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 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-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)urea
PubChem CID122187750
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(1-methylpyrazol-3-yl)urea
SMILESCO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccn(C)n4)c3[C@@H]2C1
InChIInChI=1S/C18H21N5O3/c1-22-8-7-15(21-22)20-18(25)19-13-5-3-4-12-16(13)14-10-11(26-2)6-9-23(14)17(12)24/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H2,19,20,21,25)/t11-,14+/m1/s1
InChIKeyJIJPYLYVOQUHBD-RISCZKNCSA-N
XLogP2.37
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)urea (CID 122187750) is 1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)urea is CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccn(C)n4)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-(1-methylpyrazol-3-yl)urea?
The InChIKey is JIJPYLYVOQUHBD-RISCZKNCSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-22-8-7-15(21-22)20-18(25)19-13-5-3-4-12-16(13)14-10-11(26-2)6-9-23(14)17(12)24/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H2,19,20,21,25)/t11-,14+/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-(1-methylpyrazol-3-yl)urea?
1-[(2R,10bS)-2-methoxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 355.40 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 122187750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).