2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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

C33H39N9O2S — CID 178105882

About 2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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 178105882) has the molecular formula C33H39N9O2S and a molecular weight of 625.80 g/mol. Its IUPAC name is 2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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: 178105882
• Molecular Formula: C33H39N9O2S
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.29
• IUPAC Name: 2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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: CC(C1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCCC54CCCc5sc(N)c(C#N)c54)nc31)N1CCCCC1CO2
• InChI: InChI=1S/C33H39N9O2S/c1-18(22-10-7-14-40(22)2)42-31-24-30(41-15-4-3-8-19(41)17-43-32(24)38-42)36-29(37-31)26-20-9-5-12-33(27(20)44-39-26)13-6-11-23-25(33)21(16-34)28(35)45-23/h18-19,22H,3-15,17,35H2,1-2H3
• InChIKey: GTXNFJPBLWJUGE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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 178105882) is 2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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 CC(C1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCCC54CCCc5sc(N)c(C#N)c54)nc31)N1CCCCC1CO2.

What is the InChIKey of 2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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 GTXNFJPBLWJUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O2S/c1-18(22-10-7-14-40(22)2)42-31-24-30(41-15-4-3-8-19(41)17-43-32(24)38-42)36-29(37-31)26-20-9-5-12-33(27(20)44-39-26)13-6-11-23-25(33)21(16-34)28(35)45-23/h18-19,22H,3-15,17,35H2,1-2H3.

What are the key properties of 2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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 625.80 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-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 178105882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).