2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H43N9O3S — CID 178106763

About 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178106763) has the molecular formula C34H43N9O3S and a molecular weight of 657.85 g/mol. Its IUPAC name is 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178106763
• Molecular Formula: C34H43N9O3S
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.32
• IUPAC Name: 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: [H]/N=C1\OCC2CCC(C)(O)CN2c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc(NC(C)C3CCCN3C)c21
• InChI: InChI=1S/C34H43N9O3S/c1-18(22-8-6-14-42(22)3)38-30-24-28(36)45-16-19-10-13-33(2,44)17-43(19)32(24)40-31(39-30)26-20-7-4-11-34(27(20)46-41-26)12-5-9-23-25(34)21(15-35)29(37)47-23/h18-19,22,36,44H,4-14,16-17,37H2,1-3H3,(H,38,39,40)/b36-28-
• InChIKey: CPIXWNYYAYQAMG-DKJXEYTPSA-N
• XLogP: 4.58
• TPSA: 173.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178106763) is 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is [H]/N=C1\OCC2CCC(C)(O)CN2c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc(NC(C)C3CCCN3C)c21.

What is the InChIKey of 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is CPIXWNYYAYQAMG-DKJXEYTPSA-N. The full InChI is InChI=1S/C34H43N9O3S/c1-18(22-8-6-14-42(22)3)38-30-24-28(36)45-16-19-10-13-33(2,44)17-43(19)32(24)40-31(39-30)26-20-7-4-11-34(27(20)46-41-26)12-5-9-23-25(34)21(15-35)29(37)47-23/h18-19,22,36,44H,4-14,16-17,37H2,1-3H3,(H,38,39,40)/b36-28-.

What are the key properties of 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 657.85 g/mol, XLogP of 4.58, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178106763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).