4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid

C23H31FN4O4 — CID 22284823

IUPAC4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cc2c(N3CCN(C(=O)O)CC3)c(F)cnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C23H31FN4O4/c1-31-20-14-17-19(15-21(20)32-13-5-8-26-6-3-2-4-7-26)25-16-18(24)22(17)27-9-11-28(12-10-27)23(29)30/h14-16H,2-13H2,1H3,(H,29,30)
InChIKeyOMHDLACJPGDPHJ-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.44
Rot. Bonds7

About 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid

4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 22284823) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
PubChem CID22284823
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cc2c(N3CCN(C(=O)O)CC3)c(F)cnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C23H31FN4O4/c1-31-20-14-17-19(15-21(20)32-13-5-8-26-6-3-2-4-7-26)25-16-18(24)22(17)27-9-11-28(12-10-27)23(29)30/h14-16H,2-13H2,1H3,(H,29,30)
InChIKeyOMHDLACJPGDPHJ-UHFFFAOYSA-N
XLogP3.44
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate
CID 91206858
4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 163790632
4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
CID 22284852
2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid
CID 135185236
N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide
CID 10230748
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone
CID 58960248
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid (CID 22284823) is 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid is COc1cc2c(N3CCN(C(=O)O)CC3)c(F)cnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is OMHDLACJPGDPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-31-20-14-17-19(15-21(20)32-13-5-8-26-6-3-2-4-7-26)25-16-18(24)22(17)27-9-11-28(12-10-27)23(29)30/h14-16H,2-13H2,1H3,(H,29,30).
What are the key properties of 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid?
4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 446.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22284823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).