1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

C15H21N3O — CID 53339414

IUPAC1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILES[2H]C([2H])([2H])C([2H])(Nc1cc(OC)cc2cccnc12)C([2H])([2H])C([2H])([2H])C([2H])([2H])N
InChIInChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/i1D3,3D2,5D2,7D2,11D
InChIKeyINDBQLZJXZLFIT-GIGYQVRSSA-N
MW269.41 g/mol
LogP2.78
Rot. Bonds7

About 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 53339414) has the molecular formula C15H21N3O and a molecular weight of 269.41 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
PubChem CID53339414
Molecular FormulaC15H21N3O
Molecular Weight269.41 g/mol
Exact Mass269.23
IUPAC Name1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILES[2H]C([2H])([2H])C([2H])(Nc1cc(OC)cc2cccnc12)C([2H])([2H])C([2H])([2H])C([2H])([2H])N
InChIInChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/i1D3,3D2,5D2,7D2,11D
InChIKeyINDBQLZJXZLFIT-GIGYQVRSSA-N
XLogP2.78
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The IUPAC name of 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (CID 53339414) is 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine.
What is the SMILES notation for 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The canonical SMILES for 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine is [2H]C([2H])([2H])C([2H])(Nc1cc(OC)cc2cccnc12)C([2H])([2H])C([2H])([2H])C([2H])([2H])N.
What is the InChIKey of 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The InChIKey is INDBQLZJXZLFIT-GIGYQVRSSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/i1D3,3D2,5D2,7D2,11D.
What are the key properties of 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 269.41 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,5,5,5-decadeuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 53339414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).