(6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine

C21H17N3O2 — CID 127031844

IUPAC(6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine
SMILESO=[N+]([O-])c1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@H]32)cc1
InChIInChI=1S/C21H17N3O2/c25-24(26)15-9-7-13(8-10-15)20-17-12-14-4-1-2-5-16(14)19(17)21-18(23-20)6-3-11-22-21/h1-11,17,19-20,23H,12H2/t17-,19+,20-/m1/s1
InChIKeyMOWZGGNHVJHRIB-YZGWKJHDSA-N
MW343.39 g/mol
LogP4.46
Rot. Bonds2

About (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine

(6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine (PubChem CID 127031844) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine.

Molecular Properties

Compound Name(6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine
PubChem CID127031844
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name(6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine
SMILESO=[N+]([O-])c1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@H]32)cc1
InChIInChI=1S/C21H17N3O2/c25-24(26)15-9-7-13(8-10-15)20-17-12-14-4-1-2-5-16(14)19(17)21-18(23-20)6-3-11-22-21/h1-11,17,19-20,23H,12H2/t17-,19+,20-/m1/s1
InChIKeyMOWZGGNHVJHRIB-YZGWKJHDSA-N
XLogP4.46
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.46
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 (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine?
The IUPAC name of (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine (CID 127031844) is (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine.
What is the SMILES notation for (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine?
The canonical SMILES for (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine is O=[N+]([O-])c1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@H]32)cc1.
What is the InChIKey of (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine?
The InChIKey is MOWZGGNHVJHRIB-YZGWKJHDSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-24(26)15-9-7-13(8-10-15)20-17-12-14-4-1-2-5-16(14)19(17)21-18(23-20)6-3-11-22-21/h1-11,17,19-20,23H,12H2/t17-,19+,20-/m1/s1.
What are the key properties of (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine?
(6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine has a molecular weight of 343.39 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,11bR)-6-(4-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c][1,5]naphthyridine is sourced from PubChem (CID 127031844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).