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

C70H84N12O8S2 — CID 91516079

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

ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate (PubChem CID 91516079) has the molecular formula C70H84N12O8S2 and a molecular weight of 1285.65 g/mol. Its IUPAC name is ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate.

Molecular Properties

• Compound Name: ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate
• PubChem CID: 91516079
• Molecular Formula: C70H84N12O8S2
• Molecular Weight: 1285.65 g/mol
• Exact Mass: 1284.60
• IUPAC Name: ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate
• SMILES: CC.COc1ccc(CN2CCC3(CC2)CN(S(C)(=O)=O)c2cccnc23)cc1.COc1ccc(CN2CCC3(CC2)CNc2cccnc23)cc1.CS(=O)(=O)N1CC2(CCNCC2)c2ncccc21.O=C(Nc1cnc(-c2ccccc2)cn1)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O3S.C19H23N3O.C17H13N3O2.C12H17N3O2S.C2H6/c1-26-17-7-5-16(6-8-17)14-22-12-9-20(10-13-22)15-23(27(2,24)25)18-4-3-11-21-19(18)20;1-23-16-6-4-15(5-7-16)13-22-11-8-19(9-12-22)14-21-17-3-2-10-20-18(17)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)11-10(15)3-2-6-14-11;1-2/h3-8,11H,9-10,12-15H2,1-2H3;2-7,10,21H,8-9,11-14H2,1H3;1-12H,(H,19,20,21);2-3,6,13H,4-5,7-9H2,1H3;1-2H3
• InChIKey: JHOUNUFHXRRUSQ-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 226.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.65
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate (CID 91516079) is ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate.

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

The canonical SMILES for ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate is CC.COc1ccc(CN2CCC3(CC2)CN(S(C)(=O)=O)c2cccnc23)cc1.COc1ccc(CN2CCC3(CC2)CNc2cccnc23)cc1.CS(=O)(=O)N1CC2(CCNCC2)c2ncccc21.O=C(Nc1cnc(-c2ccccc2)cn1)Oc1ccccc1.

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

The InChIKey is JHOUNUFHXRRUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.C19H23N3O.C17H13N3O2.C12H17N3O2S.C2H6/c1-26-17-7-5-16(6-8-17)14-22-12-9-20(10-13-22)15-23(27(2,24)25)18-4-3-11-21-19(18)20;1-23-16-6-4-15(5-7-16)13-22-11-8-19(9-12-22)14-21-17-3-2-10-20-18(17)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)11-10(15)3-2-6-14-11;1-2/h3-8,11H,9-10,12-15H2,1-2H3;2-7,10,21H,8-9,11-14H2,1H3;1-12H,(H,19,20,21);2-3,6,13H,4-5,7-9H2,1H3;1-2H3.

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

ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate has a molecular weight of 1285.65 g/mol, XLogP of 10.72, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate is sourced from PubChem (CID 91516079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).