(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C16H17N2O4- — CID 11901173

IUPAC(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCC[C@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]21
InChIInChI=1S/C16H18N2O4/c1-2-4-12-9-5-3-6-10(9)14-13(18(21)22)8-7-11(16(19)20)15(14)17-12/h3,6-10,12,17H,2,4-5H2,1H3,(H,19,20)/p-1/t9-,10+,12-/m1/s1
InChIKeyJXPZHPSWQBGGPV-JFGNBEQYSA-M
MW301.32 g/mol
LogP2.21
Rot. Bonds4

About (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 11901173) has the molecular formula C16H17N2O4- and a molecular weight of 301.32 g/mol. Its IUPAC name is (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Name(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID11901173
Molecular FormulaC16H17N2O4-
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCC[C@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]21
InChIInChI=1S/C16H18N2O4/c1-2-4-12-9-5-3-6-10(9)14-13(18(21)22)8-7-11(16(19)20)15(14)17-12/h3,6-10,12,17H,2,4-5H2,1H3,(H,19,20)/p-1/t9-,10+,12-/m1/s1
InChIKeyJXPZHPSWQBGGPV-JFGNBEQYSA-M
XLogP2.21
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 760929
9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2873024
(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
(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
(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11897675
(3aS,4R,9bR)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 1203032
9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3125023
(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7327062
8-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 102393318
4-[(3aR,4S,9bS)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879979
(1R,2S,3aR,4R,9bS)-1-chloro-9-nitro-2-(2-nitrophenyl)sulfanyl-4-propyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11917955

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 11901173) is (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is CCC[C@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]21.
What is the InChIKey of (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is JXPZHPSWQBGGPV-JFGNBEQYSA-M. The full InChI is InChI=1S/C16H18N2O4/c1-2-4-12-9-5-3-6-10(9)14-13(18(21)22)8-7-11(16(19)20)15(14)17-12/h3,6-10,12,17H,2,4-5H2,1H3,(H,19,20)/p-1/t9-,10+,12-/m1/s1.
What are the key properties of (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 11901173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).