(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C18H19N2O3- — CID 11914645

IUPAC(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@H]2C=CC[C@H]12
InChIInChI=1S/C18H20N2O3/c21-17(20-9-1-2-10-20)14-8-4-6-12-11-5-3-7-13(11)16(18(22)23)19-15(12)14/h3-6,8,11,13,16,19H,1-2,7,9-10H2,(H,22,23)/p-1/t11-,13+,16+/m1/s1
InChIKeySLERUHSLMRNVML-FFSVYQOJSA-M
MW311.36 g/mol
LogP1.13
Rot. Bonds2

About (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 11914645) has the molecular formula C18H19N2O3- and a molecular weight of 311.36 g/mol. Its IUPAC name is (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID11914645
Molecular FormulaC18H19N2O3-
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@H]2C=CC[C@H]12
InChIInChI=1S/C18H20N2O3/c21-17(20-9-1-2-10-20)14-8-4-6-12-11-5-3-7-13(11)16(18(22)23)19-15(12)14/h3-6,8,11,13,16,19H,1-2,7,9-10H2,(H,22,23)/p-1/t11-,13+,16+/m1/s1
InChIKeySLERUHSLMRNVML-FFSVYQOJSA-M
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3aS,4S,9bR)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7079670
(3aR,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874295
(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
[4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-pyrrolidin-1-ylmethanone
CID 17236483
azepan-1-yl-[4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17241757
[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
CID 17239395
azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17238107
(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone
CID 17243692
azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17236791
[4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
CID 17241446
azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone
CID 17240826

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 11914645) is (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is O=C([O-])[C@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@H]2C=CC[C@H]12.
What is the InChIKey of (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is SLERUHSLMRNVML-FFSVYQOJSA-M. The full InChI is InChI=1S/C18H20N2O3/c21-17(20-9-1-2-10-20)14-8-4-6-12-11-5-3-7-13(11)16(18(22)23)19-15(12)14/h3-6,8,11,13,16,19H,1-2,7,9-10H2,(H,22,23)/p-1/t11-,13+,16+/m1/s1.
What are the key properties of (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 11914645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).