(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C18H18N2O3 — CID 134953071

IUPAC(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C18H18N2O3/c1-11-2-7-16-15(10-11)18-14(8-9-23-18)17(19-16)12-3-5-13(6-4-12)20(21)22/h2-7,10,14,17-19H,8-9H2,1H3/t14-,17+,18-/m0/s1
InChIKeyFZLMAHIQOCTUSS-QGTPRVQTSA-N
MW310.35 g/mol
LogP4.15
Rot. Bonds2

About (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 134953071) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID134953071
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C18H18N2O3/c1-11-2-7-16-15(10-11)18-14(8-9-23-18)17(19-16)12-3-5-13(6-4-12)20(21)22/h2-7,10,14,17-19H,8-9H2,1H3/t14-,17+,18-/m0/s1
InChIKeyFZLMAHIQOCTUSS-QGTPRVQTSA-N
XLogP4.15
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 ≤ 54.15
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

(3aR,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689870
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 135070669
(3aS,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689869
(3aS,4S,9bS)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 27262178
4-(8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 43912308
(3aR,4R,9bS)-8-methyl-4-pyridin-4-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 845348
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11243835
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
(3aS,4R,9bR)-4-(3-chlorophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689823
(4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46367369
3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 53013816
(4aS,5S,10bS)-5-(4-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261685

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 134953071) is (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is FZLMAHIQOCTUSS-QGTPRVQTSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-2-7-16-15(10-11)18-14(8-9-23-18)17(19-16)12-3-5-13(6-4-12)20(21)22/h2-7,10,14,17-19H,8-9H2,1H3/t14-,17+,18-/m0/s1.
What are the key properties of (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 310.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 134953071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).