3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid

C23H27ClN4O4 — CID 174165433

IUPAC3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid
SMILESCOc1ccc2c(-n3ccnc3)cc(N3CCCCC(COCCC(=O)O)C3)nc2c1Cl
InChIInChI=1S/C23H27ClN4O4/c1-31-19-6-5-17-18(28-10-8-25-15-28)12-20(26-23(17)22(19)24)27-9-3-2-4-16(13-27)14-32-11-7-21(29)30/h5-6,8,10,12,15-16H,2-4,7,9,11,13-14H2,1H3,(H,29,30)
InChIKeySCBKKHMTNBRYHS-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.18
Rot. Bonds8

About 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid

3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid (PubChem CID 174165433) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid
PubChem CID174165433
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid
SMILESCOc1ccc2c(-n3ccnc3)cc(N3CCCCC(COCCC(=O)O)C3)nc2c1Cl
InChIInChI=1S/C23H27ClN4O4/c1-31-19-6-5-17-18(28-10-8-25-15-28)12-20(26-23(17)22(19)24)27-9-3-2-4-16(13-27)14-32-11-7-21(29)30/h5-6,8,10,12,15-16H,2-4,7,9,11,13-14H2,1H3,(H,29,30)
InChIKeySCBKKHMTNBRYHS-UHFFFAOYSA-N
XLogP4.18
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid with MolForge

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Related Compounds

3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 174164762
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 167396210
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162751215
4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 172749227
3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid
CID 162750586
3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid
CID 162749971
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)piperidin-3-amine
CID 169001726
(3S)-1-(7-chloro-4-imidazol-1-ylquinolin-2-yl)piperidine-3-carboxylic acid
CID 162750277
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
CID 174164773
(3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-amine
CID 162750916
[1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 162751460
methyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
CID 175441454

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid (CID 174165433) is 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid is COc1ccc2c(-n3ccnc3)cc(N3CCCCC(COCCC(=O)O)C3)nc2c1Cl.
What is the InChIKey of 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid?
The InChIKey is SCBKKHMTNBRYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-31-19-6-5-17-18(28-10-8-25-15-28)12-20(26-23(17)22(19)24)27-9-3-2-4-16(13-27)14-32-11-7-21(29)30/h5-6,8,10,12,15-16H,2-4,7,9,11,13-14H2,1H3,(H,29,30).
What are the key properties of 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid?
3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid has a molecular weight of 458.95 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 174165433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).