1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

C21H18N2O5 — CID 46211120

IUPAC1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N2
InChIInChI=1S/C21H18N2O5/c1-11(24)12-5-6-17-15(7-12)13-3-2-4-14(13)21(22-17)16-8-19-20(28-10-27-19)9-18(16)23(25)26/h2-3,5-9,13-14,21-22H,4,10H2,1H3/t13-,14+,21-/m1/s1
InChIKeyTUFMQNLZJKJYEA-HKZYLEAXSA-N
MW378.38 g/mol
LogP4.35
Rot. Bonds3

About 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 46211120) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
PubChem CID46211120
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N2
InChIInChI=1S/C21H18N2O5/c1-11(24)12-5-6-17-15(7-12)13-3-2-4-14(13)21(22-17)16-8-19-20(28-10-27-19)9-18(16)23(25)26/h2-3,5-9,13-14,21-22H,4,10H2,1H3/t13-,14+,21-/m1/s1
InChIKeyTUFMQNLZJKJYEA-HKZYLEAXSA-N
XLogP4.35
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 154734216
1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 5322399
1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 58230610
1-[(3aS,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 140913461
1-[(3aS,4R,9bR)-4-(1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 46211119
1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 2865967
1-[(3aR,4R,9bR)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 7111437
1-[(3aS,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 740603
1-[(3aS,4S,9bR)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6988567
(3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11863661
1-[4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 17237878
1-[(3aS,4R,9bR)-4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 122604024

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The IUPAC name of 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (CID 46211120) is 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The canonical SMILES for 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N2.
What is the InChIKey of 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The InChIKey is TUFMQNLZJKJYEA-HKZYLEAXSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-11(24)12-5-6-17-15(7-12)13-3-2-4-14(13)21(22-17)16-8-19-20(28-10-27-19)9-18(16)23(25)26/h2-3,5-9,13-14,21-22H,4,10H2,1H3/t13-,14+,21-/m1/s1.
What are the key properties of 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 378.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,9bR)-4-(6-nitro-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 46211120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).