6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H29N5O3 — CID 135886496

IUPAC6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cc1
InChIInChI=1S/C23H29N5O3/c1-15-12-27(13-16-3-5-18(30-2)6-4-16)14-20(15)21-25-22-19(23(29)26-21)11-24-28(22)17-7-9-31-10-8-17/h3-6,11,15,17,20H,7-10,12-14H2,1-2H3,(H,25,26,29)/t15-,20-/m1/s1
InChIKeyRHYNVXDLIQWYAD-FOIQADDNSA-N
MW423.52 g/mol
LogP2.72
Rot. Bonds5

About 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135886496) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135886496
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cc1
InChIInChI=1S/C23H29N5O3/c1-15-12-27(13-16-3-5-18(30-2)6-4-16)14-20(15)21-25-22-19(23(29)26-21)11-24-28(22)17-7-9-31-10-8-17/h3-6,11,15,17,20H,7-10,12-14H2,1-2H3,(H,25,26,29)/t15-,20-/m1/s1
InChIKeyRHYNVXDLIQWYAD-FOIQADDNSA-N
XLogP2.72
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135886496) is 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cc1.
What is the InChIKey of 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RHYNVXDLIQWYAD-FOIQADDNSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15-12-27(13-16-3-5-18(30-2)6-4-16)14-20(15)21-25-22-19(23(29)26-21)11-24-28(22)17-7-9-31-10-8-17/h3-6,11,15,17,20H,7-10,12-14H2,1-2H3,(H,25,26,29)/t15-,20-/m1/s1.
What are the key properties of 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 423.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135886496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).