3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

C28H29N5O4S — CID 156536184

About 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 156536184) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
• PubChem CID: 156536184
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
• SMILES: CC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2Nc1c(Nc2cccnc2)c(=O)c1=O
• InChI: InChI=1S/C28H29N5O4S/c1-15(2)12-31-38(36,37)24-11-19-18(21-14-30-23(10-20(21)24)16-5-6-16)7-8-22(19)33-26-25(27(34)28(26)35)32-17-4-3-9-29-13-17/h3-4,9-11,13-16,22,31-33H,5-8,12H2,1-2H3
• InChIKey: LULINNJTFUVCKS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The IUPAC name of 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 156536184) is 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

What is the SMILES notation for 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The canonical SMILES for 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is CC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2Nc1c(Nc2cccnc2)c(=O)c1=O.

What is the InChIKey of 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

The InChIKey is LULINNJTFUVCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-15(2)12-31-38(36,37)24-11-19-18(21-14-30-23(10-20(21)24)16-5-6-16)7-8-22(19)33-26-25(27(34)28(26)35)32-17-4-3-9-29-13-17/h3-4,9-11,13-16,22,31-33H,5-8,12H2,1-2H3.

What are the key properties of 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?

3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 531.64 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156536184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).