4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C21H28FN3O7 — CID 70606780

IUPAC4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccnc2c(NC(C)CCCN)cc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H20FN3.C6H8O7/c1-10-5-7-18-15-13(10)8-12(16)9-14(15)19-11(2)4-3-6-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7-9,11,19H,3-4,6,17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPTOCQNRXWISXEU-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.97
Rot. Bonds10

About 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70606780) has the molecular formula C21H28FN3O7 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70606780
Molecular FormulaC21H28FN3O7
Molecular Weight453.47 g/mol
Exact Mass453.19
IUPAC Name4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccnc2c(NC(C)CCCN)cc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H20FN3.C6H8O7/c1-10-5-7-18-15-13(10)8-12(16)9-14(15)19-11(2)4-3-6-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7-9,11,19H,3-4,6,17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPTOCQNRXWISXEU-UHFFFAOYSA-N
XLogP1.97
TPSA183.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70606780) is 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccnc2c(NC(C)CCCN)cc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PTOCQNRXWISXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3.C6H8O7/c1-10-5-7-18-15-13(10)8-12(16)9-14(15)19-11(2)4-3-6-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7-9,11,19H,3-4,6,17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 1.97, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-fluoro-4-methylquinolin-8-yl)pentane-1,4-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70606780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).