5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C26H25N5O4 — CID 39952519

IUPAC5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H25N5O4/c32-24(30-11-4-8-21(30)18-9-10-22-23(14-18)35-13-5-12-34-22)16-29-17-27-25-20(26(29)33)15-28-31(25)19-6-2-1-3-7-19/h1-3,6-7,9-10,14-15,17,21H,4-5,8,11-13,16H2/t21-/m0/s1
InChIKeyKDKNXBSHSCKXIW-NRFANRHFSA-N
MW471.52 g/mol
LogP3.11
Rot. Bonds4

About 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 39952519) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID39952519
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H25N5O4/c32-24(30-11-4-8-21(30)18-9-10-22-23(14-18)35-13-5-12-34-22)16-29-17-27-25-20(26(29)33)15-28-31(25)19-6-2-1-3-7-19/h1-3,6-7,9-10,14-15,17,21H,4-5,8,11-13,16H2/t21-/m0/s1
InChIKeyKDKNXBSHSCKXIW-NRFANRHFSA-N
XLogP3.11
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135930574
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 75857557
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 55495921
3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 25351501
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
3-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 25387895
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1088466
5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 40953534
3-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-8-methylquinazolin-4-one
CID 34467348
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882448

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 39952519) is 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KDKNXBSHSCKXIW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25N5O4/c32-24(30-11-4-8-21(30)18-9-10-22-23(14-18)35-13-5-12-34-22)16-29-17-27-25-20(26(29)33)15-28-31(25)19-6-2-1-3-7-19/h1-3,6-7,9-10,14-15,17,21H,4-5,8,11-13,16H2/t21-/m0/s1.
What are the key properties of 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 471.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 39952519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).