2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylazetidin-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

C33H41N9O3S — CID 178104904

About 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylazetidin-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-methylazetidin-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 178104904) has the molecular formula C33H41N9O3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylazetidin-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-methylazetidin-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: 178104904
• Molecular Formula: C33H41N9O3S
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.31
• IUPAC Name: 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylazetidin-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)C3CCN3C)c21
• InChI: InChI=1S/C33H41N9O3S/c1-17(21-9-13-41(21)3)37-29-23-27(35)44-15-18-8-12-32(2,43)16-42(18)31(23)39-30(38-29)25-19-6-4-10-33(26(19)45-40-25)11-5-7-22-24(33)20(14-34)28(36)46-22/h17-18,21,35,43H,4-13,15-16,36H2,1-3H3,(H,37,38,39)/b35-27-
• InChIKey: PKWWKNWDGVVJRN-LSWMGQQCSA-N
• XLogP: 4.19
• TPSA: 173.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	4.19
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-methylazetidin-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-methylazetidin-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 178104904) is 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylazetidin-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-methylazetidin-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-methylazetidin-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)C3CCN3C)c21.

What is the InChIKey of 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylazetidin-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 PKWWKNWDGVVJRN-LSWMGQQCSA-N. The full InChI is InChI=1S/C33H41N9O3S/c1-17(21-9-13-41(21)3)37-29-23-27(35)44-15-18-8-12-32(2,43)16-42(18)31(23)39-30(38-29)25-19-6-4-10-33(26(19)45-40-25)11-5-7-22-24(33)20(14-34)28(36)46-22/h17-18,21,35,43H,4-13,15-16,36H2,1-3H3,(H,37,38,39)/b35-27-.

What are the key properties of 2'-amino-3-[14-hydroxy-8-imino-14-methyl-6-[1-(1-methylazetidin-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-methylazetidin-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 643.82 g/mol, XLogP of 4.19, 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-methylazetidin-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 178104904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).