2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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

C35H43N9O4S — CID 178107301

About 2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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 178107301) has the molecular formula C35H43N9O4S and a molecular weight of 685.86 g/mol. Its IUPAC name is 2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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: 178107301
• Molecular Formula: C35H43N9O4S
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.32
• IUPAC Name: 2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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: COC1CCN(C)C1C(C)n1nc2c3c(nc(-c4noc5c4CCCC54CCCc5sc(N)c(C#N)c54)nc31)N1CC(C)(O)CCC1CO2
• InChI: InChI=1S/C35H43N9O4S/c1-18(27-22(46-4)10-14-42(27)3)44-32-24-31(43-17-34(2,45)13-9-19(43)16-47-33(24)40-44)38-30(39-32)26-20-7-5-11-35(28(20)48-41-26)12-6-8-23-25(35)21(15-36)29(37)49-23/h18-19,22,27,45H,5-14,16-17,37H2,1-4H3
• InChIKey: PJFJCFFTNSMJGP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 164.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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 178107301) is 2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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 COC1CCN(C)C1C(C)n1nc2c3c(nc(-c4noc5c4CCCC54CCCc5sc(N)c(C#N)c54)nc31)N1CC(C)(O)CCC1CO2.

What is the InChIKey of 2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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 PJFJCFFTNSMJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O4S/c1-18(27-22(46-4)10-14-42(27)3)44-32-24-31(43-17-34(2,45)13-9-19(43)16-47-33(24)40-44)38-30(39-32)26-20-7-5-11-35(28(20)48-41-26)12-6-8-23-25(35)21(15-36)29(37)49-23/h18-19,22,27,45H,5-14,16-17,37H2,1-4H3.

What are the key properties of 2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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 685.86 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-hydroxy-12-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethyl]-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[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 178107301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).