(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H16BrClN2O3 — CID 126180076

IUPAC(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C19H16BrClN2O3/c1-26-16-8-5-10(20)9-13(16)18-12-4-2-3-11(12)17-15(23(24)25)7-6-14(21)19(17)22-18/h2-3,5-9,11-12,18,22H,4H2,1H3/t11-,12-,18+/m0/s1
InChIKeyKHXFQFWLMXNSDC-OAVHHTNSSA-N
MW435.71 g/mol
LogP5.85
Rot. Bonds3

About (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126180076) has the molecular formula C19H16BrClN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126180076
Molecular FormulaC19H16BrClN2O3
Molecular Weight435.71 g/mol
Exact Mass434.00
IUPAC Name(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C19H16BrClN2O3/c1-26-16-8-5-10(20)9-13(16)18-12-4-2-3-11(12)17-15(23(24)25)7-6-14(21)19(17)22-18/h2-3,5-9,11-12,18,22H,4H2,1H3/t11-,12-,18+/m0/s1
InChIKeyKHXFQFWLMXNSDC-OAVHHTNSSA-N
XLogP5.85
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.71
LogP ≤ 55.85
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

(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126162079
(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126178415
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179995
methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126170228
4-(4-bromophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236587
(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)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156772
(3aS,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156774
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29125749
(4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21230051
(3aR,4S,9bR)-6-methoxy-9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29126324
(3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156877

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126180076) is (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Br)cc1[C@@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21.
What is the InChIKey of (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KHXFQFWLMXNSDC-OAVHHTNSSA-N. The full InChI is InChI=1S/C19H16BrClN2O3/c1-26-16-8-5-10(20)9-13(16)18-12-4-2-3-11(12)17-15(23(24)25)7-6-14(21)19(17)22-18/h2-3,5-9,11-12,18,22H,4H2,1H3/t11-,12-,18+/m0/s1.
What are the key properties of (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 435.71 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126180076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).