(3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C27H27FN2O5S — CID 1208460

IUPAC(3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@@H]3C=CC[C@H]32)cc(OC)c1OC
InChIInChI=1S/C27H27FN2O5S/c1-33-24-13-16(14-25(34-2)27(24)35-3)26-19-8-6-7-18(19)20-15-17(11-12-22(20)29-26)36(31,32)30-23-10-5-4-9-21(23)28/h4-7,9-15,18-19,26,29-30H,8H2,1-3H3/t18-,19-,26+/m1/s1
InChIKeyZMQINXOXSHNGTP-UDCNLSRBSA-N
MW510.59 g/mol
LogP5.48
Rot. Bonds7

About (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 1208460) has the molecular formula C27H27FN2O5S and a molecular weight of 510.59 g/mol. Its IUPAC name is (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID1208460
Molecular FormulaC27H27FN2O5S
Molecular Weight510.59 g/mol
Exact Mass510.16
IUPAC Name(3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@@H]3C=CC[C@H]32)cc(OC)c1OC
InChIInChI=1S/C27H27FN2O5S/c1-33-24-13-16(14-25(34-2)27(24)35-3)26-19-8-6-7-18(19)20-15-17(11-12-22(20)29-26)36(31,32)30-23-10-5-4-9-21(23)28/h4-7,9-15,18-19,26,29-30H,8H2,1-3H3/t18-,19-,26+/m1/s1
InChIKeyZMQINXOXSHNGTP-UDCNLSRBSA-N
XLogP5.48
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 1208460) is (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@@H]3C=CC[C@H]32)cc(OC)c1OC.
What is the InChIKey of (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is ZMQINXOXSHNGTP-UDCNLSRBSA-N. The full InChI is InChI=1S/C27H27FN2O5S/c1-33-24-13-16(14-25(34-2)27(24)35-3)26-19-8-6-7-18(19)20-15-17(11-12-22(20)29-26)36(31,32)30-23-10-5-4-9-21(23)28/h4-7,9-15,18-19,26,29-30H,8H2,1-3H3/t18-,19-,26+/m1/s1.
What are the key properties of (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 510.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 1208460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).