6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine

C29H31N3O — CID 53239553

IUPAC6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine
SMILESCc1ccccc1-c1ccc2nc(N)c(CC(C)c3cncc(C4CCCCO4)c3)cc2c1
InChIInChI=1S/C29H31N3O/c1-19-7-3-4-8-26(19)21-10-11-27-22(14-21)15-23(29(30)32-27)13-20(2)24-16-25(18-31-17-24)28-9-5-6-12-33-28/h3-4,7-8,10-11,14-18,20,28H,5-6,9,12-13H2,1-2H3,(H2,30,32)
InChIKeyJPRPCBLOZKYWOW-UHFFFAOYSA-N
MW437.59 g/mol
LogP6.78
Rot. Bonds5

About 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine

6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine (PubChem CID 53239553) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine.

Molecular Properties

Compound Name6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine
PubChem CID53239553
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine
SMILESCc1ccccc1-c1ccc2nc(N)c(CC(C)c3cncc(C4CCCCO4)c3)cc2c1
InChIInChI=1S/C29H31N3O/c1-19-7-3-4-8-26(19)21-10-11-27-22(14-21)15-23(29(30)32-27)13-20(2)24-16-25(18-31-17-24)28-9-5-6-12-33-28/h3-4,7-8,10-11,14-18,20,28H,5-6,9,12-13H2,1-2H3,(H2,30,32)
InChIKeyJPRPCBLOZKYWOW-UHFFFAOYSA-N
XLogP6.78
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine?
The IUPAC name of 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine (CID 53239553) is 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine.
What is the SMILES notation for 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine?
The canonical SMILES for 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine is Cc1ccccc1-c1ccc2nc(N)c(CC(C)c3cncc(C4CCCCO4)c3)cc2c1.
What is the InChIKey of 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine?
The InChIKey is JPRPCBLOZKYWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-19-7-3-4-8-26(19)21-10-11-27-22(14-21)15-23(29(30)32-27)13-20(2)24-16-25(18-31-17-24)28-9-5-6-12-33-28/h3-4,7-8,10-11,14-18,20,28H,5-6,9,12-13H2,1-2H3,(H2,30,32).
What are the key properties of 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine?
6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine has a molecular weight of 437.59 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)-3-[2-[5-(oxan-2-yl)-3-pyridinyl]propyl]quinolin-2-amine is sourced from PubChem (CID 53239553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).