2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine

C28H22N6O — CID 168838841

IUPAC2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine
SMILES[C-]#[N+]C1CCc2nccc(Nc3cccc(-c4nc5ccc(Nc6ccncc6)cc5o4)c3)c2C1
InChIInChI=1S/C28H22N6O/c1-29-20-5-7-24-23(16-20)25(11-14-31-24)33-21-4-2-3-18(15-21)28-34-26-8-6-22(17-27(26)35-28)32-19-9-12-30-13-10-19/h2-4,6,8-15,17,20H,5,7,16H2,(H,30,32)(H,31,33)
InChIKeyKMNPRHMXHUQVEL-UHFFFAOYSA-N
MW458.53 g/mol
LogP6.55
Rot. Bonds5

About 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine

2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine (PubChem CID 168838841) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine
PubChem CID168838841
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Name2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine
SMILES[C-]#[N+]C1CCc2nccc(Nc3cccc(-c4nc5ccc(Nc6ccncc6)cc5o4)c3)c2C1
InChIInChI=1S/C28H22N6O/c1-29-20-5-7-24-23(16-20)25(11-14-31-24)33-21-4-2-3-18(15-21)28-34-26-8-6-22(17-27(26)35-28)32-19-9-12-30-13-10-19/h2-4,6,8-15,17,20H,5,7,16H2,(H,30,32)(H,31,33)
InChIKeyKMNPRHMXHUQVEL-UHFFFAOYSA-N
XLogP6.55
TPSA80.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine with MolForge

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Launch Full Analysis

Related Compounds

SB-334867
CID 6604926
1-(2-Methylbenzoxazol-6-yl)-3-(1,5)naphthyridin-4-yl urea hydrochloride
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CID 1414353
N-(2-Pyridin-3-yl-benzooxazol-5-yl)-nicotinamide
CID 646942
N-(2-phenyl-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
CID 650941
N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]pentanamide
CID 665180
example 184 [WO2014186035]
CID 86280679
N-[3-(1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 776012
N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]hexanamide
CID 659671
2-phenyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)acetamide
CID 876095
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 1114156
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]pyridine-3-carboxamide
CID 6472613

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine (CID 168838841) is 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine is [C-]#[N+]C1CCc2nccc(Nc3cccc(-c4nc5ccc(Nc6ccncc6)cc5o4)c3)c2C1.
What is the InChIKey of 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine?
The InChIKey is KMNPRHMXHUQVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O/c1-29-20-5-7-24-23(16-20)25(11-14-31-24)33-21-4-2-3-18(15-21)28-34-26-8-6-22(17-27(26)35-28)32-19-9-12-30-13-10-19/h2-4,6,8-15,17,20H,5,7,16H2,(H,30,32)(H,31,33).
What are the key properties of 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine?
2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine has a molecular weight of 458.53 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-isocyano-5,6,7,8-tetrahydroquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 168838841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).