9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C23H28N2O3 — CID 58956427

IUPAC9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCc1ccc(C2Nc3ccc(C(C)(C)C)cc3C3OCCCC23)cc1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O3/c1-14-7-8-15(12-20(14)25(26)27)21-17-6-5-11-28-22(17)18-13-16(23(2,3)4)9-10-19(18)24-21/h7-10,12-13,17,21-22,24H,5-6,11H2,1-4H3
InChIKeyUHGYWYDPTPEQOR-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.84
Rot. Bonds2

About 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956427) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956427
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCc1ccc(C2Nc3ccc(C(C)(C)C)cc3C3OCCCC23)cc1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O3/c1-14-7-8-15(12-20(14)25(26)27)21-17-6-5-11-28-22(17)18-13-16(23(2,3)4)9-10-19(18)24-21/h7-10,12-13,17,21-22,24H,5-6,11H2,1-4H3
InChIKeyUHGYWYDPTPEQOR-UHFFFAOYSA-N
XLogP5.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956427) is 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Cc1ccc(C2Nc3ccc(C(C)(C)C)cc3C3OCCCC23)cc1[N+](=O)[O-].
What is the InChIKey of 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is UHGYWYDPTPEQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-14-7-8-15(12-20(14)25(26)27)21-17-6-5-11-28-22(17)18-13-16(23(2,3)4)9-10-19(18)24-21/h7-10,12-13,17,21-22,24H,5-6,11H2,1-4H3.
What are the key properties of 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 380.49 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).