[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid

C23H27N3O4S — CID 118678241

IUPAC[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc([C@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)26(22(27)28)15-9-7-14(8-10-15)21-18-6-4-5-17(18)19-13-16(31(24,29)30)11-12-20(19)25-21/h4-5,7-13,17-18,21,25H,6H2,1-3H3,(H,27,28)(H2,24,29,30)/t17-,18+,21+/m0/s1
InChIKeyGBWDBSPTYJRJOP-WAOWUJCRSA-N
MW441.55 g/mol
LogP4.44
Rot. Bonds3

About [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid

[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid (PubChem CID 118678241) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid
PubChem CID118678241
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc([C@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)26(22(27)28)15-9-7-14(8-10-15)21-18-6-4-5-17(18)19-13-16(31(24,29)30)11-12-20(19)25-21/h4-5,7-13,17-18,21,25H,6H2,1-3H3,(H,27,28)(H2,24,29,30)/t17-,18+,21+/m0/s1
InChIKeyGBWDBSPTYJRJOP-WAOWUJCRSA-N
XLogP4.44
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(dimethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237211
tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate
CID 118682885
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 3110677
[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] N-tert-butylcarbamate
CID 118682997
(3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98249130
4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240137
4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678245
(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678248
(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 29114106
(3aR,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6555469
(3aR,4S,9bS)-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11865396
4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242992

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid?
The IUPAC name of [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid (CID 118678241) is [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1ccc([C@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid?
The InChIKey is GBWDBSPTYJRJOP-WAOWUJCRSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)26(22(27)28)15-9-7-14(8-10-15)21-18-6-4-5-17(18)19-13-16(31(24,29)30)11-12-20(19)25-21/h4-5,7-13,17-18,21,25H,6H2,1-3H3,(H,27,28)(H2,24,29,30)/t17-,18+,21+/m0/s1.
What are the key properties of [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid?
[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid has a molecular weight of 441.55 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 118678241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).