3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

C27H30FN5O2S — CID 165176590

About 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 165176590) has the molecular formula C27H30FN5O2S and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
• PubChem CID: 165176590
• Molecular Formula: C27H30FN5O2S
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
• SMILES: Cn1c(NC2CCc3cc(S(=O)(=O)NCC(C)(C)F)c4cc(C5CC5)ncc4c32)nc2ccccc21
• InChI: InChI=1S/C27H30FN5O2S/c1-27(2,28)15-30-36(34,35)24-12-17-10-11-21(32-26-31-20-6-4-5-7-23(20)33(26)3)25(17)19-14-29-22(13-18(19)24)16-8-9-16/h4-7,12-14,16,21,30H,8-11,15H2,1-3H3,(H,31,32)
• InChIKey: LIUAUXIUMKMHBW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 165176590) is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

What is the SMILES notation for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The canonical SMILES for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is Cn1c(NC2CCc3cc(S(=O)(=O)NCC(C)(C)F)c4cc(C5CC5)ncc4c32)nc2ccccc21.

What is the InChIKey of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The InChIKey is LIUAUXIUMKMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S/c1-27(2,28)15-30-36(34,35)24-12-17-10-11-21(32-26-31-20-6-4-5-7-23(20)33(26)3)25(17)19-14-29-22(13-18(19)24)16-8-9-16/h4-7,12-14,16,21,30H,8-11,15H2,1-3H3,(H,31,32).

What are the key properties of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 507.64 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-[(1-methylbenzimidazol-2-yl)amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 165176590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).