2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H41N9O3S — CID 178107620

About 2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178107620) has the molecular formula C34H41N9O3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-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-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178107620
• Molecular Formula: C34H41N9O3S
• Molecular Weight: 655.83 g/mol
• Exact Mass: 655.31
• IUPAC Name: 2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC1CC(N2CCOc3nn(C(C)C4CCCN4C)c4nc(-c5noc6c5CCCC65CCCc6sc(N)c(C#N)c65)nc2c34)CO1
• InChI: InChI=1S/C34H41N9O3S/c1-18-15-20(17-45-18)42-13-14-44-33-25-31(42)37-30(38-32(25)43(39-33)19(2)23-8-6-12-41(23)3)27-21-7-4-10-34(28(21)46-40-27)11-5-9-24-26(34)22(16-35)29(36)47-24/h18-20,23H,4-15,17,36H2,1-3H3
• InChIKey: GSEOTCXTFBKBAR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-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-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178107620) is 2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-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-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-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-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC1CC(N2CCOc3nn(C(C)C4CCCN4C)c4nc(-c5noc6c5CCCC65CCCc6sc(N)c(C#N)c65)nc2c34)CO1.

What is the InChIKey of 2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is GSEOTCXTFBKBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O3S/c1-18-15-20(17-45-18)42-13-14-44-33-25-31(42)37-30(38-32(25)43(39-33)19(2)23-8-6-12-41(23)3)27-21-7-4-10-34(28(21)46-40-27)11-5-9-24-26(34)22(16-35)29(36)47-24/h18-20,23H,4-15,17,36H2,1-3H3.

What are the key properties of 2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 655.83 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178107620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).