5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C32H39N6O4+ — CID 138609583

IUPAC5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CC[N+](C)(C)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C32H39N6O4/c1-38(2)18-13-26(28(20-38)23-7-5-4-6-8-23)30(39)35-16-14-32(41,15-17-35)21-36-22-33-29-27(31(36)40)19-34-37(29)24-9-11-25(42-3)12-10-24/h4-12,19,22,26,28,41H,13-18,20-21H2,1-3H3/q+1/t26-,28+/m1/s1
InChIKeyOTHWQHFXNGFBBG-IAPPQJPRSA-N
MW571.70 g/mol
LogP2.82
Rot. Bonds6

About 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 138609583) has the molecular formula C32H39N6O4+ and a molecular weight of 571.70 g/mol. Its IUPAC name is 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID138609583
Molecular FormulaC32H39N6O4+
Molecular Weight571.70 g/mol
Exact Mass571.30
IUPAC Name5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CC[N+](C)(C)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C32H39N6O4/c1-38(2)18-13-26(28(20-38)23-7-5-4-6-8-23)30(39)35-16-14-32(41,15-17-35)21-36-22-33-29-27(31(36)40)19-34-37(29)24-9-11-25(42-3)12-10-24/h4-12,19,22,26,28,41H,13-18,20-21H2,1-3H3/q+1/t26-,28+/m1/s1
InChIKeyOTHWQHFXNGFBBG-IAPPQJPRSA-N
XLogP2.82
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(4-methoxyphenethyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 2033978
1-(3,4-Dimethylphenyl)-5-(4-methoxyphenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 5307766
5-(4-methoxyphenethyl)-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 8031490
5-(4-methoxyphenyl)-6-methyl-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 16194421
[1-(4-Methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetic acid benzyl ester
CID 648375
5-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-1-(4-methoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 656026
5-[2-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1433607
Methyl 2-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162648069
US11046681, Example 135
CID 132211692
US11046681, Example 165
CID 138608411
US11046681, Example 151
CID 138609584
US11046681, Example 179
CID 138609590

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 138609583) is 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CC[N+](C)(C)C[C@H]5c5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OTHWQHFXNGFBBG-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H39N6O4/c1-38(2)18-13-26(28(20-38)23-7-5-4-6-8-23)30(39)35-16-14-32(41,15-17-35)21-36-22-33-29-27(31(36)40)19-34-37(29)24-9-11-25(42-3)12-10-24/h4-12,19,22,26,28,41H,13-18,20-21H2,1-3H3/q+1/t26-,28+/m1/s1.
What are the key properties of 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 571.70 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3R,4R)-1,1-dimethyl-3-phenylpiperidin-1-ium-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138609583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).