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

C33H36ClN5O3 — CID 98406163

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

(2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide (PubChem CID 98406163) has the molecular formula C33H36ClN5O3 and a molecular weight of 586.14 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide
• PubChem CID: 98406163
• Molecular Formula: C33H36ClN5O3
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.25
• IUPAC Name: (2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide
• SMILES: CN(C)CCN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)N1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2C
• InChI: InChI=1S/C33H36ClN5O3/c1-36(2)18-19-38(21-24-12-8-5-9-13-24)31(40)27(20-23-10-6-4-7-11-23)39-22-28-29(32(39)41)30(35-33(42)37(28)3)25-14-16-26(34)17-15-25/h4-17,27,30H,18-22H2,1-3H3,(H,35,42)/t27-,30-/m1/s1
• InChIKey: RKQSIIXGRIRTMC-POURPWNDSA-N
• XLogP: 4.33
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide (CID 98406163) is (2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide is CN(C)CCN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)N1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2C.

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

The InChIKey is RKQSIIXGRIRTMC-POURPWNDSA-N. The full InChI is InChI=1S/C33H36ClN5O3/c1-36(2)18-19-38(21-24-12-8-5-9-13-24)31(40)27(20-23-10-6-4-7-11-23)39-22-28-29(32(39)41)30(35-33(42)37(28)3)25-14-16-26(34)17-15-25/h4-17,27,30H,18-22H2,1-3H3,(H,35,42)/t27-,30-/m1/s1.

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

(2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide has a molecular weight of 586.14 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 98406163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).