(3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C22H18NO6- — CID 7399216

IUPAC(3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2
InChIInChI=1S/C22H19NO6/c1-28-22(27)15-5-2-3-8-18(15)29-21(26)12-9-10-17-16(11-12)13-6-4-7-14(13)19(23-17)20(24)25/h2-6,8-11,13-14,19,23H,7H2,1H3,(H,24,25)/p-1/t13-,14-,19+/m0/s1
InChIKeyRYNSFZVUENDLBC-CKFHNAJUSA-M
MW392.39 g/mol
LogP1.90
Rot. Bonds4

About (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 7399216) has the molecular formula C22H18NO6- and a molecular weight of 392.39 g/mol. Its IUPAC name is (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID7399216
Molecular FormulaC22H18NO6-
Molecular Weight392.39 g/mol
Exact Mass392.11
IUPAC Name(3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2
InChIInChI=1S/C22H19NO6/c1-28-22(27)15-5-2-3-8-18(15)29-21(26)12-9-10-17-16(11-12)13-6-4-7-14(13)19(23-17)20(24)25/h2-6,8-11,13-14,19,23H,7H2,1H3,(H,24,25)/p-1/t13-,14-,19+/m0/s1
InChIKeyRYNSFZVUENDLBC-CKFHNAJUSA-M
XLogP1.90
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3aR,4R,9bR)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6980057
(2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1326507
(2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 40927484
(2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2929323
(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7897264
(2-methoxycarbonylphenyl) (3aS,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6561868
(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263
(3aR,4R,9bS)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7433756
bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700
methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126171506
methyl (3aR,4S,9bR)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126165332
methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17242357

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 7399216) is (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2.
What is the InChIKey of (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is RYNSFZVUENDLBC-CKFHNAJUSA-M. The full InChI is InChI=1S/C22H19NO6/c1-28-22(27)15-5-2-3-8-18(15)29-21(26)12-9-10-17-16(11-12)13-6-4-7-14(13)19(23-17)20(24)25/h2-6,8-11,13-14,19,23H,7H2,1H3,(H,24,25)/p-1/t13-,14-,19+/m0/s1.
What are the key properties of (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 7399216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).