3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

C26H29FN8O2S — CID 165176575

About 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 165176575) has the molecular formula C26H29FN8O2S and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
• PubChem CID: 165176575
• Molecular Formula: C26H29FN8O2S
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.21
• IUPAC Name: 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
• SMILES: Cn1nnc(-c2ccc(NC3CCc4c3cc(S(=O)(=O)NCC(C)(C)F)c3cc(C5CC5)ncc43)cn2)n1
• InChI: InChI=1S/C26H29FN8O2S/c1-26(2,27)14-30-38(36,37)24-11-18-17(20-13-29-23(10-19(20)24)15-4-5-15)7-9-21(18)31-16-6-8-22(28-12-16)25-32-34-35(3)33-25/h6,8,10-13,15,21,30-31H,4-5,7,9,14H2,1-3H3
• InChIKey: LVXTWRQWXTXUEA-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 165176575) is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

What is the SMILES notation for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The canonical SMILES for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is Cn1nnc(-c2ccc(NC3CCc4c3cc(S(=O)(=O)NCC(C)(C)F)c3cc(C5CC5)ncc43)cn2)n1.

What is the InChIKey of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The InChIKey is LVXTWRQWXTXUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2S/c1-26(2,27)14-30-38(36,37)24-11-18-17(20-13-29-23(10-19(20)24)15-4-5-15)7-9-21(18)31-16-6-8-22(28-12-16)25-32-34-35(3)33-25/h6,8,10-13,15,21,30-31H,4-5,7,9,14H2,1-3H3.

What are the key properties of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 536.64 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[6-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 165176575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).