tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C47H61N7O9S — CID 155776338

About tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 155776338) has the molecular formula C47H61N7O9S and a molecular weight of 900.11 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155776338
• Molecular Formula: C47H61N7O9S
• Molecular Weight: 900.11 g/mol
• Exact Mass: 899.43
• IUPAC Name: tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CN1C[C@H](OCCOCCOCCOS(=O)(=O)Cc2ccccc2)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C47H61N7O9S/c1-47(2,3)63-46(55)54-22-21-53(30-37(54)17-19-48)44-41-18-20-52(43-16-10-14-36-13-8-9-15-40(36)43)32-42(41)49-45(50-44)61-33-38-29-39(31-51(38)4)60-27-25-58-23-24-59-26-28-62-64(56,57)34-35-11-6-5-7-12-35/h5-16,37-39H,17-18,20-34H2,1-4H3/t37-,38-,39+/m0/s1
• InChIKey: VCDRJQHDTBBFNK-VDYROPKHSA-N
• XLogP: 5.58
• TPSA: 169.12 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.11
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 155776338) is tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1C[C@H](OCCOCCOCCOS(=O)(=O)Cc2ccccc2)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

What is the InChIKey of tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is VCDRJQHDTBBFNK-VDYROPKHSA-N. The full InChI is InChI=1S/C47H61N7O9S/c1-47(2,3)63-46(55)54-22-21-53(30-37(54)17-19-48)44-41-18-20-52(43-16-10-14-36-13-8-9-15-40(36)43)32-42(41)49-45(50-44)61-33-38-29-39(31-51(38)4)60-27-25-58-23-24-59-26-28-62-64(56,57)34-35-11-6-5-7-12-35/h5-16,37-39H,17-18,20-34H2,1-4H3/t37-,38-,39+/m0/s1.

What are the key properties of tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 900.11 g/mol, XLogP of 5.58, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155776338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).