(3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron

C32H41FeN8O3S- — CID 178105239

About (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron

(3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron (PubChem CID 178105239) has the molecular formula C32H41FeN8O3S- and a molecular weight of 673.65 g/mol. Its IUPAC name is (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron.

Molecular Properties

• Compound Name: (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron
• PubChem CID: 178105239
• Molecular Formula: C32H41FeN8O3S-
• Molecular Weight: 673.65 g/mol
• Exact Mass: 673.24
• IUPAC Name: (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron
• SMILES: C[C@@H]([C@@H]1CCCN1C)n1ncc2c(N3CC[C@@H](O)[C@@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)[c-]c43)nc21.[Fe]
• InChI: InChI=1S/C32H41N8O3S.Fe/c1-18(22-8-6-13-38(22)3)40-30-20(16-34-40)29(39-14-10-24(41)31(2,42)17-39)35-28(36-30)26-19-7-4-11-32(27(19)43-37-26)12-5-9-23-21(32)15-25(33)44-23;/h16,18,22,24,41-42H,4-14,17,33H2,1-3H3;/q-1;/t18-,22-,24+,31-,32-;/m0./s1
• InChIKey: FMURDBAAXDFDKS-PSIQKBBGSA-N
• XLogP: 3.86
• TPSA: 142.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron?

The IUPAC name of (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron (CID 178105239) is (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron.

What is the SMILES notation for (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron?

The canonical SMILES for (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron is C[C@@H]([C@@H]1CCCN1C)n1ncc2c(N3CC[C@@H](O)[C@@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)[c-]c43)nc21.[Fe].

What is the InChIKey of (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron?

The InChIKey is FMURDBAAXDFDKS-PSIQKBBGSA-N. The full InChI is InChI=1S/C32H41N8O3S.Fe/c1-18(22-8-6-13-38(22)3)40-30-20(16-34-40)29(39-14-10-24(41)31(2,42)17-39)35-28(36-30)26-19-7-4-11-32(27(19)43-37-26)12-5-9-23-21(32)15-25(33)44-23;/h16,18,22,24,41-42H,4-14,17,33H2,1-3H3;/q-1;/t18-,22-,24+,31-,32-;/m0./s1.

What are the key properties of (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron?

(3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron has a molecular weight of 673.65 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron is sourced from PubChem (CID 178105239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).