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

C29H32N4O6 — CID 98409642

About 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

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 (PubChem CID 98409642) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98409642
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: 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
• SMILES: CCOC(=O)C1CCN(C(=O)CN2CC3=C(C2=O)[C@@H](c2cccc(Oc4ccccc4)c2)NC(=O)N3C)CC1
• InChI: InChI=1S/C29H32N4O6/c1-3-38-28(36)19-12-14-32(15-13-19)24(34)18-33-17-23-25(27(33)35)26(30-29(37)31(23)2)20-8-7-11-22(16-20)39-21-9-5-4-6-10-21/h4-11,16,19,26H,3,12-15,17-18H2,1-2H3,(H,30,37)/t26-/m1/s1
• InChIKey: XFGLDASLDFXVAV-AREMUKBSSA-N
• XLogP: 3.07
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1CCN(C(=O)CN2CC3=C(C2=O)[C@@H](c2cccc(Oc4ccccc4)c2)NC(=O)N3C)CC1.

What is the InChIKey of 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?

The InChIKey is XFGLDASLDFXVAV-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-3-38-28(36)19-12-14-32(15-13-19)24(34)18-33-17-23-25(27(33)35)26(30-29(37)31(23)2)20-8-7-11-22(16-20)39-21-9-5-4-6-10-21/h4-11,16,19,26H,3,12-15,17-18H2,1-2H3,(H,30,37)/t26-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 532.60 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98409642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).