ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate

C25H29ClN4O5 — CID 93004541

About ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate (PubChem CID 93004541) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 93004541
• Molecular Formula: C25H29ClN4O5
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate
• SMILES: C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCC[C@H](C(=O)OCC)C1)C2=O
• InChI: InChI=1S/C25H29ClN4O5/c1-3-10-30-19-14-29(15-20(31)28-11-6-8-17(13-28)24(33)35-4-2)23(32)21(19)22(27-25(30)34)16-7-5-9-18(26)12-16/h3,5,7,9,12,17,22H,1,4,6,8,10-11,13-15H2,2H3,(H,27,34)/t17-,22+/m0/s1
• InChIKey: VUDHBFBESKENAU-HTAPYJJXSA-N
• XLogP: 2.49
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate (CID 93004541) is ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate is C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCC[C@H](C(=O)OCC)C1)C2=O.

What is the InChIKey of ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate?

The InChIKey is VUDHBFBESKENAU-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-3-10-30-19-14-29(15-20(31)28-11-6-8-17(13-28)24(33)35-4-2)23(32)21(19)22(27-25(30)34)16-7-5-9-18(26)12-16/h3,5,7,9,12,17,22H,1,4,6,8,10-11,13-15H2,2H3,(H,27,34)/t17-,22+/m0/s1.

What are the key properties of ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate?

ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 93004541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).