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

C24H26N4O4 — CID 93004908

IUPAC3-[(4S)-4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N(CCC(=O)Nc1ccc(C)cc1)C2
InChIInChI=1S/C24H26N4O4/c1-15-8-10-16(11-9-15)25-20(29)12-13-28-14-18-21(23(28)30)22(26-24(31)27(18)2)17-6-4-5-7-19(17)32-3/h4-11,22H,12-14H2,1-3H3,(H,25,29)(H,26,31)/t22-/m0/s1
InChIKeyYZNGNZKHPUGORX-QFIPXVFZSA-N
MW434.50 g/mol
LogP2.82
Rot. Bonds6

About 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

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 (PubChem CID 93004908) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(4S)-4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
PubChem CID93004908
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name3-[(4S)-4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N(CCC(=O)Nc1ccc(C)cc1)C2
InChIInChI=1S/C24H26N4O4/c1-15-8-10-16(11-9-15)25-20(29)12-13-28-14-18-21(23(28)30)22(26-24(31)27(18)2)17-6-4-5-7-19(17)32-3/h4-11,22H,12-14H2,1-3H3,(H,25,29)(H,26,31)/t22-/m0/s1
InChIKeyYZNGNZKHPUGORX-QFIPXVFZSA-N
XLogP2.82
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide
CID 46075656
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
2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(3,4-dimethylphenyl)acetamide
CID 46075644
(4R)-4-(2-methoxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7328046
N-(4-methoxyphenyl)-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 46704626
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
N-cyclopropyl-2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42873813
(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
2-[(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 93004696
(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-6-(3-methylbutyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7396252
(4S)-6-cyclohexyl-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7256765

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N(CCC(=O)Nc1ccc(C)cc1)C2.
What is the InChIKey of 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?
The InChIKey is YZNGNZKHPUGORX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-8-10-16(11-9-15)25-20(29)12-13-28-14-18-21(23(28)30)22(26-24(31)27(18)2)17-6-4-5-7-19(17)32-3/h4-11,22H,12-14H2,1-3H3,(H,25,29)(H,26,31)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93004908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).