(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C18H18N2O3 — CID 11243835

IUPAC(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESO=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1
InChIInChI=1S/C18H18N2O3/c21-20(22)13-9-7-12(8-10-13)17-15-5-3-11-23-18(15)14-4-1-2-6-16(14)19-17/h1-2,4,6-10,15,17-19H,3,5,11H2/t15-,17+,18+/m1/s1
InChIKeyNDJCGDRWPQSLRR-NJAFHUGGSA-N
MW310.35 g/mol
LogP4.23
Rot. Bonds2

About (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 11243835) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID11243835
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESO=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1
InChIInChI=1S/C18H18N2O3/c21-20(22)13-9-7-12(8-10-13)17-15-5-3-11-23-18(15)14-4-1-2-6-16(14)19-17/h1-2,4,6-10,15,17-19H,3,5,11H2/t15-,17+,18+/m1/s1
InChIKeyNDJCGDRWPQSLRR-NJAFHUGGSA-N
XLogP4.23
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
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

4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 135070930
4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile
CID 7305158
(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 134953071
(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11369917
(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
CID 127045848
(3aR,4R,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11870146
(3aS,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26155145
(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 25135611
(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 102394845
(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 154717769
4-(4-chlorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 66849079
(4aS,5R,10bS)-5-naphthalen-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 23729559

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 11243835) is (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1.
What is the InChIKey of (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is NDJCGDRWPQSLRR-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-20(22)13-9-7-12(8-10-13)17-15-5-3-11-23-18(15)14-4-1-2-6-16(14)19-17/h1-2,4,6-10,15,17-19H,3,5,11H2/t15-,17+,18+/m1/s1.
What are the key properties of (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 310.35 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 11243835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).