(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline

C17H17N3O2 — CID 127045848

IUPAC(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
SMILESO=[N+]([O-])c1ccc([C@H]2Nc3ccccc3[C@H]3NCC[C@@H]23)cc1
InChIInChI=1S/C17H17N3O2/c21-20(22)12-7-5-11(6-8-12)16-14-9-10-18-17(14)13-3-1-2-4-15(13)19-16/h1-8,14,16-19H,9-10H2/t14-,16+,17+/m0/s1
InChIKeySUDBTLPGDQMMHS-USXIJHARSA-N
MW295.34 g/mol
LogP3.41
Rot. Bonds2

About (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline

(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline (PubChem CID 127045848) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
PubChem CID127045848
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
SMILESO=[N+]([O-])c1ccc([C@H]2Nc3ccccc3[C@H]3NCC[C@@H]23)cc1
InChIInChI=1S/C17H17N3O2/c21-20(22)12-7-5-11(6-8-12)16-14-9-10-18-17(14)13-3-1-2-4-15(13)19-16/h1-8,14,16-19H,9-10H2/t14-,16+,17+/m0/s1
InChIKeySUDBTLPGDQMMHS-USXIJHARSA-N
XLogP3.41
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26155145
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11243835
2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 174707751
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541
(3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate
CID 143129912
(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinazoline
CID 129404314
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002683
(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 134953071
8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2967505
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline?
The IUPAC name of (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline (CID 127045848) is (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline is O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3[C@H]3NCC[C@@H]23)cc1.
What is the InChIKey of (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline?
The InChIKey is SUDBTLPGDQMMHS-USXIJHARSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-20(22)12-7-5-11(6-8-12)16-14-9-10-18-17(14)13-3-1-2-4-15(13)19-16/h1-8,14,16-19H,9-10H2/t14-,16+,17+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline?
(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline has a molecular weight of 295.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline is sourced from PubChem (CID 127045848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).