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

C23H27N3O4S — CID 118682885

IUPACtert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25-15-9-7-14(8-10-15)21-18-6-4-5-17(18)19-13-16(31(24,28)29)11-12-20(19)26-21/h4-5,7-13,17-18,21,26H,6H2,1-3H3,(H,25,27)(H2,24,28,29)/t17-,18+,21+/m0/s1
InChIKeyPMFBAJKVEHKERL-WAOWUJCRSA-N
MW441.55 g/mol
LogP4.51
Rot. Bonds3

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

tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate (PubChem CID 118682885) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate
PubChem CID118682885
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nametert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25-15-9-7-14(8-10-15)21-18-6-4-5-17(18)19-13-16(31(24,28)29)11-12-20(19)26-21/h4-5,7-13,17-18,21,26H,6H2,1-3H3,(H,25,27)(H2,24,28,29)/t17-,18+,21+/m0/s1
InChIKeyPMFBAJKVEHKERL-WAOWUJCRSA-N
XLogP4.51
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] N-tert-butylcarbamate
CID 118682997
[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-tert-butylcarbamic acid
CID 118678241
4-[4-(dimethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237211
(3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98249130
4-[[(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 25044169
4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 21215712
4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22331733
(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776094
(3aR,4R)-4-(4-acetylphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 170925244
(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 tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate (CID 118682885) is tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc([C@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate?
The InChIKey is PMFBAJKVEHKERL-WAOWUJCRSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25-15-9-7-14(8-10-15)21-18-6-4-5-17(18)19-13-16(31(24,28)29)11-12-20(19)26-21/h4-5,7-13,17-18,21,26H,6H2,1-3H3,(H,25,27)(H2,24,28,29)/t17-,18+,21+/m0/s1.
What are the key properties of tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate?
tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate has a molecular weight of 441.55 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3aR,4S,9bS)-8-sulfamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]carbamate is sourced from PubChem (CID 118682885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).