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

C25H30Cl2N4O5 — CID 98406250

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

ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 98406250) has the molecular formula C25H30Cl2N4O5 and a molecular weight of 537.44 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate
• PubChem CID: 98406250
• Molecular Formula: C25H30Cl2N4O5
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.16
• IUPAC Name: ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)CCN2CC3=C(C2=O)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N3CC)C1
• InChI: InChI=1S/C25H30Cl2N4O5/c1-3-31-19-14-30(11-9-20(32)29-10-5-6-15(13-29)24(34)36-4-2)23(33)21(19)22(28-25(31)35)17-8-7-16(26)12-18(17)27/h7-8,12,15,22H,3-6,9-11,13-14H2,1-2H3,(H,28,35)/t15-,22-/m0/s1
• InChIKey: WLNFVSURZGBRQG-NYHFZMIOSA-N
• XLogP: 3.37
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate (CID 98406250) is ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCN2CC3=C(C2=O)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N3CC)C1.

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

The InChIKey is WLNFVSURZGBRQG-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H30Cl2N4O5/c1-3-31-19-14-30(11-9-20(32)29-10-5-6-15(13-29)24(34)36-4-2)23(33)21(19)22(28-25(31)35)17-8-7-16(26)12-18(17)27/h7-8,12,15,22H,3-6,9-11,13-14H2,1-2H3,(H,28,35)/t15-,22-/m0/s1.

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

ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 537.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 98406250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).