(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C22H28N4O4 — CID 93004910

IUPAC(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N(CCC(=O)N1CCCCC1)C2
InChIInChI=1S/C22H28N4O4/c1-24-16-14-26(13-10-18(27)25-11-6-3-7-12-25)21(28)19(16)20(23-22(24)29)15-8-4-5-9-17(15)30-2/h4-5,8-9,20H,3,6-7,10-14H2,1-2H3,(H,23,29)/t20-/m0/s1
InChIKeyJMLJZGYVXGLULI-FQEVSTJZSA-N
MW412.49 g/mol
LogP1.89
Rot. Bonds5

About (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93004910) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID93004910
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N(CCC(=O)N1CCCCC1)C2
InChIInChI=1S/C22H28N4O4/c1-24-16-14-26(13-10-18(27)25-11-6-3-7-12-25)21(28)19(16)20(23-22(24)29)15-8-4-5-9-17(15)30-2/h4-5,8-9,20H,3,6-7,10-14H2,1-2H3,(H,23,29)/t20-/m0/s1
InChIKeyJMLJZGYVXGLULI-FQEVSTJZSA-N
XLogP1.89
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46168382
3-[(4S)-4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 93004908
N-cyclohexyl-2-[4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 46168373
4-(2-methoxyphenyl)-1-methyl-6-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46075735
(4R)-4-(2-methoxyphenyl)-1-methyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004899
(4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004490
(4S)-6-cyclohexyl-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7256765
(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004718
4-(2,3-dichlorophenyl)-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42873830
(4S)-4-(2-methoxyphenyl)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7499145
4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789217
4-(2-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 91887130

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93004910) is (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N(CCC(=O)N1CCCCC1)C2.
What is the InChIKey of (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is JMLJZGYVXGLULI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-24-16-14-26(13-10-18(27)25-11-6-3-7-12-25)21(28)19(16)20(23-22(24)29)15-8-4-5-9-17(15)30-2/h4-5,8-9,20H,3,6-7,10-14H2,1-2H3,(H,23,29)/t20-/m0/s1.
What are the key properties of (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 412.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93004910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).