(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C23H31N5O3 — CID 118305999

IUPAC(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cn(C)c(N4CCNCC4)n3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C23H31N5O3/c1-15-6-7-18-20(28(15)23(29)30)9-8-17(21(18)31-16-4-3-5-16)19-14-26(2)22(25-19)27-12-10-24-11-13-27/h8-9,14-16,24H,3-7,10-13H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyQQNDVAKLVCLWLV-HNNXBMFYSA-N
MW425.53 g/mol
LogP3.25
Rot. Bonds4

About (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118305999) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118305999
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cn(C)c(N4CCNCC4)n3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C23H31N5O3/c1-15-6-7-18-20(28(15)23(29)30)9-8-17(21(18)31-16-4-3-5-16)19-14-26(2)22(25-19)27-12-10-24-11-13-27/h8-9,14-16,24H,3-7,10-13H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyQQNDVAKLVCLWLV-HNNXBMFYSA-N
XLogP3.25
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118305999) is (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cn(C)c(N4CCNCC4)n3)c2OC2CCC2)N1C(=O)O.
What is the InChIKey of (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is QQNDVAKLVCLWLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15-6-7-18-20(28(15)23(29)30)9-8-17(21(18)31-16-4-3-5-16)19-14-26(2)22(25-19)27-12-10-24-11-13-27/h8-9,14-16,24H,3-7,10-13H2,1-2H3,(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118305999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).