3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid

C27H45N5O4 — CID 142457279

IUPAC3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid
SMILESCCCCCN(CCCCN(C)CCCOCCOCCC(=O)O)c1c(N)c(N)nc2ccccc12
InChIInChI=1S/C27H45N5O4/c1-3-4-7-16-32(26-22-11-5-6-12-23(22)30-27(29)25(26)28)17-9-8-14-31(2)15-10-18-35-20-21-36-19-13-24(33)34/h5-6,11-12H,3-4,7-10,13-21,28H2,1-2H3,(H2,29,30)(H,33,34)
InChIKeyBOIOAIVQODSEQT-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.01
Rot. Bonds20

About 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid

3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid (PubChem CID 142457279) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid
PubChem CID142457279
Molecular FormulaC27H45N5O4
Molecular Weight503.69 g/mol
Exact Mass503.35
IUPAC Name3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid
SMILESCCCCCN(CCCCN(C)CCCOCCOCCC(=O)O)c1c(N)c(N)nc2ccccc12
InChIInChI=1S/C27H45N5O4/c1-3-4-7-16-32(26-22-11-5-6-12-23(22)30-27(29)25(26)28)17-9-8-14-31(2)15-10-18-35-20-21-36-19-13-24(33)34/h5-6,11-12H,3-4,7-10,13-21,28H2,1-2H3,(H2,29,30)(H,33,34)
InChIKeyBOIOAIVQODSEQT-UHFFFAOYSA-N
XLogP4.01
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid (CID 142457279) is 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid is CCCCCN(CCCCN(C)CCCOCCOCCC(=O)O)c1c(N)c(N)nc2ccccc12.
What is the InChIKey of 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid?
The InChIKey is BOIOAIVQODSEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O4/c1-3-4-7-16-32(26-22-11-5-6-12-23(22)30-27(29)25(26)28)17-9-8-14-31(2)15-10-18-35-20-21-36-19-13-24(33)34/h5-6,11-12H,3-4,7-10,13-21,28H2,1-2H3,(H2,29,30)(H,33,34).
What are the key properties of 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid?
3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid has a molecular weight of 503.69 g/mol, XLogP of 4.01, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid is sourced from PubChem (CID 142457279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).