2'-amino-3-[9-(2-hydroxyethyl)-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

C31H37N9O3S — CID 178106128

About 2'-amino-3-[9-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 178106128) has the molecular formula C31H37N9O3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2'-amino-3-[9-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 178106128
• Molecular Formula: C31H37N9O3S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.27
• IUPAC Name: 2'-amino-3-[9-(2-hydroxyethyl)-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: CC(C1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCCC54CCCc5sc(N)c(C#N)c54)nc31)N(CCO)CCO2
• InChI: InChI=1S/C31H37N9O3S/c1-17(20-7-5-11-38(20)2)40-29-22-28(39(12-14-41)13-15-42-30(22)36-40)34-27(35-29)24-18-6-3-9-31(25(18)43-37-24)10-4-8-21-23(31)19(16-32)26(33)44-21/h17,20,41H,3-15,33H2,1-2H3
• InChIKey: GMSWRWGQJSWAKE-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[9-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 178106128) is 2'-amino-3-[9-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 CC(C1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCCC54CCCc5sc(N)c(C#N)c54)nc31)N(CCO)CCO2.

What is the InChIKey of 2'-amino-3-[9-(2-hydroxyethyl)-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 GMSWRWGQJSWAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O3S/c1-17(20-7-5-11-38(20)2)40-29-22-28(39(12-14-41)13-15-42-30(22)36-40)34-27(35-29)24-18-6-3-9-31(25(18)43-37-24)10-4-8-21-23(31)19(16-32)26(33)44-21/h17,20,41H,3-15,33H2,1-2H3.

What are the key properties of 2'-amino-3-[9-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 615.76 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[9-(2-hydroxyethyl)-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 178106128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).