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

C21H22N2O3 — CID 11896704

IUPAC(3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1ccc([C@H]2Nc3c(OC)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C21H22N2O3/c1-3-13-7-9-14(10-8-13)20-16-6-4-5-15(16)19-17(23(24)25)11-12-18(26-2)21(19)22-20/h4-5,7-12,15-16,20,22H,3,6H2,1-2H3/t15-,16-,20+/m0/s1
InChIKeyPYUAYCFNJSPPJH-TWOQFEAHSA-N
MW350.42 g/mol
LogP4.99
Rot. Bonds4

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

(3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 11896704) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID11896704
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1ccc([C@H]2Nc3c(OC)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C21H22N2O3/c1-3-13-7-9-14(10-8-13)20-16-6-4-5-15(16)19-17(23(24)25)11-12-18(26-2)21(19)22-20/h4-5,7-12,15-16,20,22H,3,6H2,1-2H3/t15-,16-,20+/m0/s1
InChIKeyPYUAYCFNJSPPJH-TWOQFEAHSA-N
XLogP4.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.99
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'}, {'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
(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979929
4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline
CID 17237221
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123375
6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242341
(3aR,4S,9bR)-6-methoxy-9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29126324
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,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126162079
9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136791
6,9-dimethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236281
(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 (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 11896704) is (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCc1ccc([C@H]2Nc3c(OC)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is PYUAYCFNJSPPJH-TWOQFEAHSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-13-7-9-14(10-8-13)20-16-6-4-5-15(16)19-17(23(24)25)11-12-18(26-2)21(19)22-20/h4-5,7-12,15-16,20,22H,3,6H2,1-2H3/t15-,16-,20+/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 350.42 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 11896704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).