(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H17N3O3 — CID 6979929

IUPAC(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccncc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C18H17N3O3/c1-24-15-6-5-14(21(22)23)16-12-3-2-4-13(12)17(20-18(15)16)11-7-9-19-10-8-11/h2-3,5-10,12-13,17,20H,4H2,1H3/t12-,13-,17+/m1/s1
InChIKeyMHUKBXYJDIIFCE-XNJGSVPQSA-N
MW323.35 g/mol
LogP3.82
Rot. Bonds3

About (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6979929) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6979929
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccncc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C18H17N3O3/c1-24-15-6-5-14(21(22)23)16-12-3-2-4-13(12)17(20-18(15)16)11-7-9-19-10-8-11/h2-3,5-10,12-13,17,20H,4H2,1H3/t12-,13-,17+/m1/s1
InChIKeyMHUKBXYJDIIFCE-XNJGSVPQSA-N
XLogP3.82
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.82
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

4-(4-bromophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236587
4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline
CID 17237221
(3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896704
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123375
(3aR,4S,9bR)-6-methoxy-9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29126324
(3aR,4R,9bS)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899081
(4S)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229929
6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242341
(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126162079
6-methoxy-4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239203
4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17237733
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29125749

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6979929) is (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccncc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is MHUKBXYJDIIFCE-XNJGSVPQSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-15-6-5-14(21(22)23)16-12-3-2-4-13(12)17(20-18(15)16)11-7-9-19-10-8-11/h2-3,5-10,12-13,17,20H,4H2,1H3/t12-,13-,17+/m1/s1.
What are the key properties of (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 323.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6979929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).