6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C31H32N4O3 — CID 4119080

IUPAC6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C31H32N4O3/c1-33-27-21-35(24-15-17-34(18-16-24)20-22-9-4-2-5-10-22)30(36)28(27)29(32-31(33)37)23-11-8-14-26(19-23)38-25-12-6-3-7-13-25/h2-14,19,24,29H,15-18,20-21H2,1H3,(H,32,37)
InChIKeySEFIEUVFRJPSOJ-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.94
Rot. Bonds6

About 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4119080) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID4119080
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C31H32N4O3/c1-33-27-21-35(24-15-17-34(18-16-24)20-22-9-4-2-5-10-22)30(36)28(27)29(32-31(33)37)23-11-8-14-26(19-23)38-25-12-6-3-7-13-25/h2-14,19,24,29H,15-18,20-21H2,1H3,(H,32,37)
InChIKeySEFIEUVFRJPSOJ-UHFFFAOYSA-N
XLogP4.94
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792886
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205
(4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98291921
(4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292505
(4R)-1-methyl-6-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292503
1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789230
(2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 98198316
N-(3,5-dimethylphenyl)-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 46075376
N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93135171
ethyl 1-[2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-4-carboxylate
CID 98409642
1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3456496
N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
CID 42818770

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4119080) is 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is SEFIEUVFRJPSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-33-27-21-35(24-15-17-34(18-16-24)20-22-9-4-2-5-10-22)30(36)28(27)29(32-31(33)37)23-11-8-14-26(19-23)38-25-12-6-3-7-13-25/h2-14,19,24,29H,15-18,20-21H2,1H3,(H,32,37).
What are the key properties of 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 508.62 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4119080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).