11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C28H32N6OS — CID 10278669

About 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 10278669) has the molecular formula C28H32N6OS and a molecular weight of 500.67 g/mol. Its IUPAC name is 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 10278669
• Molecular Formula: C28H32N6OS
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.24
• IUPAC Name: 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: O=c1c2c3c(sc2ncn1CCN1CCN(c2nccc4ccccc24)CC1)CN(CC1CC1)CC3
• InChI: InChI=1S/C28H32N6OS/c35-28-25-23-8-10-32(17-20-5-6-20)18-24(23)36-27(25)30-19-34(28)16-13-31-11-14-33(15-12-31)26-22-4-2-1-3-21(22)7-9-29-26/h1-4,7,9,19-20H,5-6,8,10-18H2
• InChIKey: GGYCGMPULPERLC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 57.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 10278669) is 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1c2c3c(sc2ncn1CCN1CCN(c2nccc4ccccc24)CC1)CN(CC1CC1)CC3.

What is the InChIKey of 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is GGYCGMPULPERLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6OS/c35-28-25-23-8-10-32(17-20-5-6-20)18-24(23)36-27(25)30-19-34(28)16-13-31-11-14-33(15-12-31)26-22-4-2-1-3-21(22)7-9-29-26/h1-4,7,9,19-20H,5-6,8,10-18H2.

What are the key properties of 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 500.67 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 10278669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).