N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide

C30H29ClN4O3 — CID 93004738

About N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide

N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide (PubChem CID 93004738) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 93004738
• Molecular Formula: C30H29ClN4O3
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
• SMILES: CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN(CC(=O)N(CCc1ccccc1)Cc1ccccc1)C2=O
• InChI: InChI=1S/C30H29ClN4O3/c1-33-25-19-35(29(37)27(25)28(32-30(33)38)23-14-8-9-15-24(23)31)20-26(36)34(18-22-12-6-3-7-13-22)17-16-21-10-4-2-5-11-21/h2-15,28H,16-20H2,1H3,(H,32,38)/t28-/m0/s1
• InChIKey: JGYAVMLNJPPNCM-NDEPHWFRSA-N
• XLogP: 4.40
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide (CID 93004738) is N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide is CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN(CC(=O)N(CCc1ccccc1)Cc1ccccc1)C2=O.

What is the InChIKey of N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is JGYAVMLNJPPNCM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-33-25-19-35(29(37)27(25)28(32-30(33)38)23-14-8-9-15-24(23)31)20-26(36)34(18-22-12-6-3-7-13-22)17-16-21-10-4-2-5-11-21/h2-15,28H,16-20H2,1H3,(H,32,38)/t28-/m0/s1.

What are the key properties of N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide?

N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 529.04 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 93004738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).