2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate

C55H67N9O8S2 — CID 90779908

About 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate

2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate (PubChem CID 90779908) has the molecular formula C55H67N9O8S2 and a molecular weight of 1046.33 g/mol. Its IUPAC name is 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate.

Molecular Properties

• Compound Name: 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate
• PubChem CID: 90779908
• Molecular Formula: C55H67N9O8S2
• Molecular Weight: 1046.33 g/mol
• Exact Mass: 1045.46
• IUPAC Name: 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate
• SMILES: CCOC1CCCO1.CS(=O)(=O)N1CC2(CCNCC2)c2cccnc21.Cc1ccc(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)cc1.O=C(Nc1cnc(-c2ccccc2)cn1)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O2S.C17H13N3O2.C12H17N3O2S.C6H12O2/c1-16-5-7-17(8-6-16)14-22-12-9-20(10-13-22)15-23(26(2,24)25)19-18(20)4-3-11-21-19;21-17(22-14-9-5-2-6-10-14)20-16-12-18-15(11-19-16)13-7-3-1-4-8-13;1-18(16,17)15-9-12(4-7-13-8-5-12)10-3-2-6-14-11(10)15;1-2-7-6-4-3-5-8-6/h3-8,11H,9-10,12-15H2,1-2H3;1-12H,(H,19,20,21);2-3,6,13H,4-5,7-9H2,1H3;6H,2-5H2,1H3
• InChIKey: HJSGNDKBGKORJN-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 198.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.33
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate?

The IUPAC name of 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate (CID 90779908) is 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate.

What is the SMILES notation for 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate?

The canonical SMILES for 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate is CCOC1CCCO1.CS(=O)(=O)N1CC2(CCNCC2)c2cccnc21.Cc1ccc(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)cc1.O=C(Nc1cnc(-c2ccccc2)cn1)Oc1ccccc1.

What is the InChIKey of 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate?

The InChIKey is HJSGNDKBGKORJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S.C17H13N3O2.C12H17N3O2S.C6H12O2/c1-16-5-7-17(8-6-16)14-22-12-9-20(10-13-22)15-23(26(2,24)25)19-18(20)4-3-11-21-19;21-17(22-14-9-5-2-6-10-14)20-16-12-18-15(11-19-16)13-7-3-1-4-8-13;1-18(16,17)15-9-12(4-7-13-8-5-12)10-3-2-6-14-11(10)15;1-2-7-6-4-3-5-8-6/h3-8,11H,9-10,12-15H2,1-2H3;1-12H,(H,19,20,21);2-3,6,13H,4-5,7-9H2,1H3;6H,2-5H2,1H3.

What are the key properties of 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate?

2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate has a molecular weight of 1046.33 g/mol, XLogP of 8.10, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyoxolane;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate is sourced from PubChem (CID 90779908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).