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

C58H67N9O6S — CID 90724181

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

ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate (PubChem CID 90724181) has the molecular formula C58H67N9O6S and a molecular weight of 1018.30 g/mol. Its IUPAC name is ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-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[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate
• PubChem CID: 90724181
• Molecular Formula: C58H67N9O6S
• Molecular Weight: 1018.30 g/mol
• Exact Mass: 1017.49
• IUPAC Name: ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate
• SMILES: CC.COc1ccc(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)cc1.COc1ccc(CN2CCC3(CC2)CNc2ncccc23)cc1.O=C(Nc1cnc(-c2ccccc2)cn1)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O3S.C19H23N3O.C17H13N3O2.C2H6/c1-26-17-7-5-16(6-8-17)14-22-12-9-20(10-13-22)15-23(27(2,24)25)19-18(20)4-3-11-21-19;1-23-16-6-4-15(5-7-16)13-22-11-8-19(9-12-22)14-21-18-17(19)3-2-10-20-18;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;1-2/h3-8,11H,9-10,12-15H2,1-2H3;2-7,10H,8-9,11-14H2,1H3,(H,20,21);1-12H,(H,19,20,21);1-2H3
• InChIKey: PWACXZUFQGCOTO-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 164.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.30
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-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[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate (CID 90724181) is ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-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[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-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[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate is CC.COc1ccc(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)cc1.COc1ccc(CN2CCC3(CC2)CNc2ncccc23)cc1.O=C(Nc1cnc(-c2ccccc2)cn1)Oc1ccccc1.

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

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

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

ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate has a molecular weight of 1018.30 g/mol, XLogP of 10.23, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1'-[(4-methoxyphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate is sourced from PubChem (CID 90724181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).