3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide

C24H28FN5O4S — CID 156536946

IUPAC3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
SMILESCn1ncc(N(O)C2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)cc1=O
InChIInChI=1S/C24H28FN5O4S/c1-24(2,25)13-28-35(33,34)23-19-8-17(30(32)18-9-22(31)29(3)27-12-18)7-15(19)6-16-11-26-21(10-20(16)23)14-4-5-14/h6,9-12,14,17,28,32H,4-5,7-8,13H2,1-3H3
InChIKeyYLHLVKYGPJEWAB-UHFFFAOYSA-N
MW501.58 g/mol
LogP2.60
Rot. Bonds7

About 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide (PubChem CID 156536946) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
PubChem CID156536946
Molecular FormulaC24H28FN5O4S
Molecular Weight501.58 g/mol
Exact Mass501.18
IUPAC Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
SMILESCn1ncc(N(O)C2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)cc1=O
InChIInChI=1S/C24H28FN5O4S/c1-24(2,25)13-28-35(33,34)23-19-8-17(30(32)18-9-22(31)29(3)27-12-18)7-15(19)6-16-11-26-21(10-20(16)23)14-4-5-14/h6,9-12,14,17,28,32H,4-5,7-8,13H2,1-3H3
InChIKeyYLHLVKYGPJEWAB-UHFFFAOYSA-N
XLogP2.60
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide (CID 156536946) is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide is Cn1ncc(N(O)C2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)cc1=O.
What is the InChIKey of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The InChIKey is YLHLVKYGPJEWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-24(2,25)13-28-35(33,34)23-19-8-17(30(32)18-9-22(31)29(3)27-12-18)7-15(19)6-16-11-26-21(10-20(16)23)14-4-5-14/h6,9-12,14,17,28,32H,4-5,7-8,13H2,1-3H3.
What are the key properties of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide has a molecular weight of 501.58 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[hydroxy-(1-methyl-6-oxopyridazin-4-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156536946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).