(13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline

C23H20N2O2 — CID 162398925

IUPAC(13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline
SMILESO=[N+]([O-])[C@H]1c2ccccc2CN2CCc3ccccc3[C@@]12c1ccccc1
InChIInChI=1S/C23H20N2O2/c26-25(27)22-20-12-6-4-9-18(20)16-24-15-14-17-8-5-7-13-21(17)23(22,24)19-10-2-1-3-11-19/h1-13,22H,14-16H2/t22-,23-/m0/s1
InChIKeyWOJDAQRRDZAEFO-GOTSBHOMSA-N
MW356.43 g/mol
LogP4.32
Rot. Bonds2

About (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline

(13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline (PubChem CID 162398925) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name(13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline
PubChem CID162398925
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name(13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline
SMILESO=[N+]([O-])[C@H]1c2ccccc2CN2CCc3ccccc3[C@@]12c1ccccc1
InChIInChI=1S/C23H20N2O2/c26-25(27)22-20-12-6-4-9-18(20)16-24-15-14-17-8-5-7-13-21(17)23(22,24)19-10-2-1-3-11-19/h1-13,22H,14-16H2/t22-,23-/m0/s1
InChIKeyWOJDAQRRDZAEFO-GOTSBHOMSA-N
XLogP4.32
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline?
The IUPAC name of (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline (CID 162398925) is (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline?
The canonical SMILES for (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline is O=[N+]([O-])[C@H]1c2ccccc2CN2CCc3ccccc3[C@@]12c1ccccc1.
What is the InChIKey of (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline?
The InChIKey is WOJDAQRRDZAEFO-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H20N2O2/c26-25(27)22-20-12-6-4-9-18(20)16-24-15-14-17-8-5-7-13-21(17)23(22,24)19-10-2-1-3-11-19/h1-13,22H,14-16H2/t22-,23-/m0/s1.
What are the key properties of (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline?
(13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline has a molecular weight of 356.43 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 162398925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).