1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea

C25H35FN6O4S — CID 156799621

IUPAC1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1C[C@@H](NC(=O)NCC)c2c1cc(S(=O)(=O)NCC(C)(C)F)c1cc(C3CC3)ncc21
InChIInChI=1S/C25H35FN6O4S/c1-5-27-23(33)31-19-11-20(32-24(34)28-6-2)22-16(19)10-21(37(35,36)30-13-25(3,4)26)15-9-18(14-7-8-14)29-12-17(15)22/h9-10,12,14,19-20,30H,5-8,11,13H2,1-4H3,(H2,27,31,33)(H2,28,32,34)/t19-,20-/m1/s1
InChIKeyDOBSXXKCSZUHBB-WOJBJXKFSA-N
MW534.66 g/mol
LogP3.26
Rot. Bonds9

About 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea

1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea (PubChem CID 156799621) has the molecular formula C25H35FN6O4S and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea
PubChem CID156799621
Molecular FormulaC25H35FN6O4S
Molecular Weight534.66 g/mol
Exact Mass534.24
IUPAC Name1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1C[C@@H](NC(=O)NCC)c2c1cc(S(=O)(=O)NCC(C)(C)F)c1cc(C3CC3)ncc21
InChIInChI=1S/C25H35FN6O4S/c1-5-27-23(33)31-19-11-20(32-24(34)28-6-2)22-16(19)10-21(37(35,36)30-13-25(3,4)26)15-9-18(14-7-8-14)29-12-17(15)22/h9-10,12,14,19-20,30H,5-8,11,13H2,1-4H3,(H2,27,31,33)(H2,28,32,34)/t19-,20-/m1/s1
InChIKeyDOBSXXKCSZUHBB-WOJBJXKFSA-N
XLogP3.26
TPSA141.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea?
The IUPAC name of 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea (CID 156799621) is 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea.
What is the SMILES notation for 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea?
The canonical SMILES for 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea is CCNC(=O)N[C@@H]1C[C@@H](NC(=O)NCC)c2c1cc(S(=O)(=O)NCC(C)(C)F)c1cc(C3CC3)ncc21.
What is the InChIKey of 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea?
The InChIKey is DOBSXXKCSZUHBB-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H35FN6O4S/c1-5-27-23(33)31-19-11-20(32-24(34)28-6-2)22-16(19)10-21(37(35,36)30-13-25(3,4)26)15-9-18(14-7-8-14)29-12-17(15)22/h9-10,12,14,19-20,30H,5-8,11,13H2,1-4H3,(H2,27,31,33)(H2,28,32,34)/t19-,20-/m1/s1.
What are the key properties of 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea?
1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea has a molecular weight of 534.66 g/mol, XLogP of 3.26, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea is sourced from PubChem (CID 156799621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).