ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate

C25H30FN5O4S — CID 156536819

IUPACethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)c1N
InChIInChI=1S/C25H30FN5O4S/c1-4-35-24(32)21-23(27)31(13-29-21)17-8-15-7-16-11-28-20(14-5-6-14)10-19(16)22(18(15)9-17)36(33,34)30-12-25(2,3)26/h7,10-11,13-14,17,30H,4-6,8-9,12,27H2,1-3H3/t17-/m0/s1
InChIKeyLUEULKOHUXBEQZ-KRWDZBQOSA-N
MW515.61 g/mol
LogP3.43
Rot. Bonds8

About ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate

ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate (PubChem CID 156536819) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate
PubChem CID156536819
Molecular FormulaC25H30FN5O4S
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Nameethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)c1N
InChIInChI=1S/C25H30FN5O4S/c1-4-35-24(32)21-23(27)31(13-29-21)17-8-15-7-16-11-28-20(14-5-6-14)10-19(16)22(18(15)9-17)36(33,34)30-12-25(2,3)26/h7,10-11,13-14,17,30H,4-6,8-9,12,27H2,1-3H3/t17-/m0/s1
InChIKeyLUEULKOHUXBEQZ-KRWDZBQOSA-N
XLogP3.43
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate (CID 156536819) is ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate is CCOC(=O)c1ncn([C@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)c1N.
What is the InChIKey of ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate?
The InChIKey is LUEULKOHUXBEQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-4-35-24(32)21-23(27)31(13-29-21)17-8-15-7-16-11-28-20(14-5-6-14)10-19(16)22(18(15)9-17)36(33,34)30-12-25(2,3)26/h7,10-11,13-14,17,30H,4-6,8-9,12,27H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate?
ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(7S)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8-dihydro-6H-cyclopenta[g]isoquinolin-7-yl]imidazole-4-carboxylate is sourced from PubChem (CID 156536819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).