2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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

C34H41N9O2S — CID 178104684

About 2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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-[12-[3-(azetidin-1-yl)butan-2-yl]-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 178104684) has the molecular formula C34H41N9O2S and a molecular weight of 639.83 g/mol. Its IUPAC name is 2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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-[12-[3-(azetidin-1-yl)butan-2-yl]-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: 178104684
• Molecular Formula: C34H41N9O2S
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.31
• IUPAC Name: 2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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: CC1CCC2COc3nn(C(C)C(C)N4CCC4)c4nc(-c5noc6c5CCCC65CCCc6sc(N)c(C#N)c65)nc(c34)N2C1
• InChI: InChI=1S/C34H41N9O2S/c1-18-9-10-21-17-44-33-25-31(42(21)16-18)37-30(38-32(25)43(39-33)20(3)19(2)41-13-6-14-41)27-22-7-4-11-34(28(22)45-40-27)12-5-8-24-26(34)23(15-35)29(36)46-24/h18-21H,4-14,16-17,36H2,1-3H3
• InChIKey: FBYWXAIDEJKZCB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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-[12-[3-(azetidin-1-yl)butan-2-yl]-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 178104684) is 2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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-[12-[3-(azetidin-1-yl)butan-2-yl]-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-[12-[3-(azetidin-1-yl)butan-2-yl]-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 CC1CCC2COc3nn(C(C)C(C)N4CCC4)c4nc(-c5noc6c5CCCC65CCCc6sc(N)c(C#N)c65)nc(c34)N2C1.

What is the InChIKey of 2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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 FBYWXAIDEJKZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O2S/c1-18-9-10-21-17-44-33-25-31(42(21)16-18)37-30(38-32(25)43(39-33)20(3)19(2)41-13-6-14-41)27-22-7-4-11-34(28(22)45-40-27)12-5-8-24-26(34)23(15-35)29(36)46-24/h18-21H,4-14,16-17,36H2,1-3H3.

What are the key properties of 2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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-[12-[3-(azetidin-1-yl)butan-2-yl]-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 639.83 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[12-[3-(azetidin-1-yl)butan-2-yl]-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 178104684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).