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

C21H17N2O6- — CID 11897675

IUPAC(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCC(=O)Oc1ccc([C@H]2Nc3c(C(=O)[O-])ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)/p-1/t14-,15-,19+/m0/s1
InChIKeyLFUPVDOJTYKZBC-YZVOILCLSA-M
MW393.38 g/mol
LogP2.71
Rot. Bonds4

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

(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 11897675) has the molecular formula C21H17N2O6- and a molecular weight of 393.38 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID11897675
Molecular FormulaC21H17N2O6-
Molecular Weight393.38 g/mol
Exact Mass393.11
IUPAC Name(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCC(=O)Oc1ccc([C@H]2Nc3c(C(=O)[O-])ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)/p-1/t14-,15-,19+/m0/s1
InChIKeyLFUPVDOJTYKZBC-YZVOILCLSA-M
XLogP2.71
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.71
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7327062
(3aR,4S,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898038
(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898040
9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3125023
(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11901173
4-[(3aR,4S,9bS)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879979
(3aR,4R,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898056
4-(4-bromophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236587
(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979929
(3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896704
4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline
CID 17237221
4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4638664

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 11897675) is (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is CC(=O)Oc1ccc([C@H]2Nc3c(C(=O)[O-])ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is LFUPVDOJTYKZBC-YZVOILCLSA-M. The full InChI is InChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)/p-1/t14-,15-,19+/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 393.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 11897675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).