(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C17H14ClN3O2 — CID 126174317

IUPAC(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2
InChIInChI=1S/C17H14ClN3O2/c18-15-8-11(21(22)23)7-14-12-4-1-5-13(12)16(20-17(14)15)10-3-2-6-19-9-10/h1-4,6-9,12-13,16,20H,5H2/t12-,13+,16-/m1/s1
InChIKeyKVPUIJDUJNNGDH-DVOMOZLQSA-N
MW327.77 g/mol
LogP4.47
Rot. Bonds2

About (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126174317) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126174317
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2
InChIInChI=1S/C17H14ClN3O2/c18-15-8-11(21(22)23)7-14-12-4-1-5-13(12)16(20-17(14)15)10-3-2-6-19-9-10/h1-4,6-9,12-13,16,20H,5H2/t12-,13+,16-/m1/s1
InChIKeyKVPUIJDUJNNGDH-DVOMOZLQSA-N
XLogP4.47
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.47
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

(3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159652
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126176497
(3aR,4R,9bR)-6-chloro-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158860
(3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126163735
(3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7304904
(3aS,4R,9bR)-6-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115491
(3aS,4S,9bS)-6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655795
6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244212
(3aS,4S,9bS)-6-bromo-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11898023
2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 126165414
(3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6977882
(3aR,4S,9bR)-6-chloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115476

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126174317) is (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2.
What is the InChIKey of (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KVPUIJDUJNNGDH-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-15-8-11(21(22)23)7-14-12-4-1-5-13(12)16(20-17(14)15)10-3-2-6-19-9-10/h1-4,6-9,12-13,16,20H,5H2/t12-,13+,16-/m1/s1.
What are the key properties of (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 327.77 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126174317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).