2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H40N10O3S — CID 178105561

About 2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105561) has the molecular formula C34H40N10O3S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-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-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105561
• Molecular Formula: C34H40N10O3S
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.30
• IUPAC Name: 2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC(C1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCCC54CCCc5sc(N)c(C#N)c54)nc31)N1CC(C)(O)CCC1C(=O)N2
• InChI: InChI=1S/C34H40N10O3S/c1-17(20-8-6-14-42(20)3)44-31-23-28(40-44)39-32(45)21-10-13-33(2,46)16-43(21)30(23)37-29(38-31)25-18-7-4-11-34(26(18)47-41-25)12-5-9-22-24(34)19(15-35)27(36)48-22/h17,20-21,46H,4-14,16,36H2,1-3H3,(H,39,40,45)
• InChIKey: DTJMBJNYCSMTLB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-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-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105561) is 2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-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-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-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-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCCC54CCCc5sc(N)c(C#N)c54)nc31)N1CC(C)(O)CCC1C(=O)N2.

What is the InChIKey of 2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is DTJMBJNYCSMTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N10O3S/c1-17(20-8-6-14-42(20)3)44-31-23-28(40-44)39-32(45)21-10-13-33(2,46)16-43(21)30(23)37-29(38-31)25-18-7-4-11-34(26(18)47-41-25)12-5-9-22-24(34)19(15-35)27(36)48-22/h17,20-21,46H,4-14,16,36H2,1-3H3,(H,39,40,45).

What are the key properties of 2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 668.83 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-hydroxy-4-methyl-12-[1-(1-methylpyrrolidin-2-yl)ethyl]-8-oxo-2,9,11,12,14,16-hexazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).