5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine

C44H38N8O2 — CID 86626409

IUPAC5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine
SMILESC[C@@H](Nc1cc(-c2cccc3ncccc23)ncc1N)c1ccccc1.C[C@@H](Nc1cc(-c2cccc3ncccc23)ncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H18N4O2.C22H20N4/c1-15(16-7-3-2-4-8-16)25-21-13-20(24-14-22(21)26(27)28)18-9-5-11-19-17(18)10-6-12-23-19;1-15(16-7-3-2-4-8-16)26-22-13-21(25-14-19(22)23)18-9-5-11-20-17(18)10-6-12-24-20/h2-15H,1H3,(H,24,25);2-15H,23H2,1H3,(H,25,26)/t2*15-/m11/s1
InChIKeyYBKFGMMZDLSIDR-PZYGRECOSA-N
MW710.84 g/mol
LogP10.43
Rot. Bonds9

About 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine

5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine (PubChem CID 86626409) has the molecular formula C44H38N8O2 and a molecular weight of 710.84 g/mol. Its IUPAC name is 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine
PubChem CID86626409
Molecular FormulaC44H38N8O2
Molecular Weight710.84 g/mol
Exact Mass710.31
IUPAC Name5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine
SMILESC[C@@H](Nc1cc(-c2cccc3ncccc23)ncc1N)c1ccccc1.C[C@@H](Nc1cc(-c2cccc3ncccc23)ncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H18N4O2.C22H20N4/c1-15(16-7-3-2-4-8-16)25-21-13-20(24-14-22(21)26(27)28)18-9-5-11-19-17(18)10-6-12-23-19;1-15(16-7-3-2-4-8-16)26-22-13-21(25-14-19(22)23)18-9-5-11-20-17(18)10-6-12-24-20/h2-15H,1H3,(H,24,25);2-15H,23H2,1H3,(H,25,26)/t2*15-/m11/s1
InChIKeyYBKFGMMZDLSIDR-PZYGRECOSA-N
XLogP10.43
TPSA144.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 510.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine?
The IUPAC name of 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine (CID 86626409) is 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine.
What is the SMILES notation for 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine?
The canonical SMILES for 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine is C[C@@H](Nc1cc(-c2cccc3ncccc23)ncc1N)c1ccccc1.C[C@@H](Nc1cc(-c2cccc3ncccc23)ncc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine?
The InChIKey is YBKFGMMZDLSIDR-PZYGRECOSA-N. The full InChI is InChI=1S/C22H18N4O2.C22H20N4/c1-15(16-7-3-2-4-8-16)25-21-13-20(24-14-22(21)26(27)28)18-9-5-11-19-17(18)10-6-12-23-19;1-15(16-7-3-2-4-8-16)26-22-13-21(25-14-19(22)23)18-9-5-11-20-17(18)10-6-12-24-20/h2-15H,1H3,(H,24,25);2-15H,23H2,1H3,(H,25,26)/t2*15-/m11/s1.
What are the key properties of 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine?
5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine has a molecular weight of 710.84 g/mol, XLogP of 10.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(1R)-1-phenylethyl]-2-quinolin-5-ylpyridin-4-amine;4-N-[(1R)-1-phenylethyl]-6-quinolin-5-ylpyridine-3,4-diamine is sourced from PubChem (CID 86626409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).