(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C22H19N2O5- — CID 11898007

IUPAC(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2cccc3c2N[C@H](C(=O)[O-])[C@@H]2CC=C[C@H]32)cc1
InChIInChI=1S/C22H20N2O5/c1-12(25)23-13-8-10-14(11-9-13)29-22(28)18-7-3-5-16-15-4-2-6-17(15)20(21(26)27)24-19(16)18/h2-5,7-11,15,17,20,24H,6H2,1H3,(H,23,25)(H,26,27)/p-1/t15-,17-,20+/m1/s1
InChIKeyHKXVLOPLFKEVCT-MDYRTPRTSA-M
MW391.40 g/mol
LogP2.07
Rot. Bonds4

About (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 11898007) has the molecular formula C22H19N2O5- and a molecular weight of 391.40 g/mol. Its IUPAC name is (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID11898007
Molecular FormulaC22H19N2O5-
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2cccc3c2N[C@H](C(=O)[O-])[C@@H]2CC=C[C@H]32)cc1
InChIInChI=1S/C22H20N2O5/c1-12(25)23-13-8-10-14(11-9-13)29-22(28)18-7-3-5-16-15-4-2-6-17(15)20(21(26)27)24-19(16)18/h2-5,7-11,15,17,20,24H,6H2,1H3,(H,23,25)(H,26,27)/p-1/t15-,17-,20+/m1/s1
InChIKeyHKXVLOPLFKEVCT-MDYRTPRTSA-M
XLogP2.07
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.07
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11898006
(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6972046
(3aR,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874295
(3aS,4S,9bR)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7079670
(3aS,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11863170
(3aR,4S,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874293
(3aR,4S,9bR)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 27878101
(3aS,4S,9bS)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 40549179
6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 42633085
(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7148473
(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11914645
(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7226848

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 11898007) is (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CC(=O)Nc1ccc(OC(=O)c2cccc3c2N[C@H](C(=O)[O-])[C@@H]2CC=C[C@H]32)cc1.
What is the InChIKey of (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is HKXVLOPLFKEVCT-MDYRTPRTSA-M. The full InChI is InChI=1S/C22H20N2O5/c1-12(25)23-13-8-10-14(11-9-13)29-22(28)18-7-3-5-16-15-4-2-6-17(15)20(21(26)27)24-19(16)18/h2-5,7-11,15,17,20,24H,6H2,1H3,(H,23,25)(H,26,27)/p-1/t15-,17-,20+/m1/s1.
What are the key properties of (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 11898007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).