(3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C23H24BrNO2S — CID 148942866

IUPAC(3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=S(=O)(CCC1CC1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C23H24BrNO2S/c24-17-8-6-16(7-9-17)23-20-3-1-2-19(20)21-14-18(10-11-22(21)25-23)28(26,27)13-12-15-4-5-15/h1-2,6-11,14-15,19-20,23,25H,3-5,12-13H2/t19-,20+,23+/m0/s1
InChIKeyPOGGLSHZNAGCBK-MIZPHKNDSA-N
MW458.42 g/mol
LogP5.85
Rot. Bonds5

About (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 148942866) has the molecular formula C23H24BrNO2S and a molecular weight of 458.42 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID148942866
Molecular FormulaC23H24BrNO2S
Molecular Weight458.42 g/mol
Exact Mass457.07
IUPAC Name(3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=S(=O)(CCC1CC1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C23H24BrNO2S/c24-17-8-6-16(7-9-17)23-20-3-1-2-19(20)21-14-18(10-11-22(21)25-23)28(26,27)13-12-15-4-5-15/h1-2,6-11,14-15,19-20,23,25H,3-5,12-13H2/t19-,20+,23+/m0/s1
InChIKeyPOGGLSHZNAGCBK-MIZPHKNDSA-N
XLogP5.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 148942866) is (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=S(=O)(CCC1CC1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is POGGLSHZNAGCBK-MIZPHKNDSA-N. The full InChI is InChI=1S/C23H24BrNO2S/c24-17-8-6-16(7-9-17)23-20-3-1-2-19(20)21-14-18(10-11-22(21)25-23)28(26,27)13-12-15-4-5-15/h1-2,6-11,14-15,19-20,23,25H,3-5,12-13H2/t19-,20+,23+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 458.42 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 148942866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).