2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one

C22H20N4O3 — CID 158543819

IUPAC2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one
SMILESO=C1CC2CCNCC2c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIInChI=1S/C22H20N4O3/c27-18-7-12-3-5-23-10-15(12)21-14(18)9-17(25-21)16-4-6-24-22(26-16)13-1-2-19-20(8-13)29-11-28-19/h1-2,4,6,8-9,12,15,23,25H,3,5,7,10-11H2
InChIKeyMFJMBSFAIYPADA-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.15
Rot. Bonds2

About 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one

2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one (PubChem CID 158543819) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one
PubChem CID158543819
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one
SMILESO=C1CC2CCNCC2c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIInChI=1S/C22H20N4O3/c27-18-7-12-3-5-23-10-15(12)21-14(18)9-17(25-21)16-4-6-24-22(26-16)13-1-2-19-20(8-13)29-11-28-19/h1-2,4,6,8-9,12,15,23,25H,3,5,7,10-11H2
InChIKeyMFJMBSFAIYPADA-UHFFFAOYSA-N
XLogP3.15
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166633487
3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole
CID 155952131
4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3873365
2-[4-(1,3-benzodioxol-5-yl)-2-piperidin-3-yl-1H-imidazol-5-yl]pyridine
CID 141079478
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 156589446
1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]piperidin-3-ol
CID 77088330
4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
CID 83918199
2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 170262730
2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 53246832
2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 166461748
2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine
CID 3234102
4-(1,3-benzodioxol-5-yl)-2-piperidin-4-yl-1,3-thiazole;hydrochloride
CID 120558243

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one (CID 158543819) is 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one is O=C1CC2CCNCC2c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one?
The InChIKey is MFJMBSFAIYPADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-18-7-12-3-5-23-10-15(12)21-14(18)9-17(25-21)16-4-6-24-22(26-16)13-1-2-19-20(8-13)29-11-28-19/h1-2,4,6,8-9,12,15,23,25H,3,5,7,10-11H2.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one?
2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one has a molecular weight of 388.43 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one is sourced from PubChem (CID 158543819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).