6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

C26H22N8O2S — CID 67606058

About 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (PubChem CID 67606058) has the molecular formula C26H22N8O2S and a molecular weight of 510.58 g/mol. Its IUPAC name is 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

Molecular Properties

• Compound Name: 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• PubChem CID: 67606058
• Molecular Formula: C26H22N8O2S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.16
• IUPAC Name: 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• SMILES: O=c1c2cnc(Nc3ccc4c(c3)CN(CCO)CC4)nc2nc2c3ccccc3n(-c3nccs3)n12
• InChI: InChI=1S/C26H22N8O2S/c35-11-10-32-9-7-16-5-6-18(13-17(16)15-32)29-25-28-14-20-22(31-25)30-23-19-3-1-2-4-21(19)33(34(23)24(20)36)26-27-8-12-37-26/h1-6,8,12-14,35H,7,9-11,15H2,(H,28,29,31)
• InChIKey: PHMJEEWPJNFTHO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 113.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The IUPAC name of 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (CID 67606058) is 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

What is the SMILES notation for 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The canonical SMILES for 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is O=c1c2cnc(Nc3ccc4c(c3)CN(CCO)CC4)nc2nc2c3ccccc3n(-c3nccs3)n12.

What is the InChIKey of 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The InChIKey is PHMJEEWPJNFTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2S/c35-11-10-32-9-7-16-5-6-18(13-17(16)15-32)29-25-28-14-20-22(31-25)30-23-19-3-1-2-4-21(19)33(34(23)24(20)36)26-27-8-12-37-26/h1-6,8,12-14,35H,7,9-11,15H2,(H,28,29,31).

What are the key properties of 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one has a molecular weight of 510.58 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is sourced from PubChem (CID 67606058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).