3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C24H31ClN6O2 — CID 174206399

IUPAC3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESCC(Cn1cc(Cl)cn1)c1nc2c3c(ccc2n1C1CCCNCC1)N(C(=O)O)C(C)CC3
InChIInChI=1S/C24H31ClN6O2/c1-15(13-29-14-17(25)12-27-29)23-28-22-19-6-5-16(2)30(24(32)33)20(19)7-8-21(22)31(23)18-4-3-10-26-11-9-18/h7-8,12,14-16,18,26H,3-6,9-11,13H2,1-2H3,(H,32,33)
InChIKeyDJLYJXSYCJLKEO-UHFFFAOYSA-N
MW471.01 g/mol
LogP4.82
Rot. Bonds4

About 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174206399) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
PubChem CID174206399
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESCC(Cn1cc(Cl)cn1)c1nc2c3c(ccc2n1C1CCCNCC1)N(C(=O)O)C(C)CC3
InChIInChI=1S/C24H31ClN6O2/c1-15(13-29-14-17(25)12-27-29)23-28-22-19-6-5-16(2)30(24(32)33)20(19)7-8-21(22)31(23)18-4-3-10-26-11-9-18/h7-8,12,14-16,18,26H,3-6,9-11,13H2,1-2H3,(H,32,33)
InChIKeyDJLYJXSYCJLKEO-UHFFFAOYSA-N
XLogP4.82
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde
CID 142545930
methyl (7S)-2-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-[(3R)-pyrrolidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 170942872
4-[(7S)-2-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 148841096
(7S)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-methyl-2-[1-(4-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174206110
(7S)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-methyl-2-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174208199
(7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174206176
3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174206125
methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 151559990
4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138479449
methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479272
methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 170942899
2-benzyl-7-methyl-3-piperidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211213

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The IUPAC name of 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174206399) is 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.
What is the SMILES notation for 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The canonical SMILES for 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is CC(Cn1cc(Cl)cn1)c1nc2c3c(ccc2n1C1CCCNCC1)N(C(=O)O)C(C)CC3.
What is the InChIKey of 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The InChIKey is DJLYJXSYCJLKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-15(13-29-14-17(25)12-27-29)23-28-22-19-6-5-16(2)30(24(32)33)20(19)7-8-21(22)31(23)18-4-3-10-26-11-9-18/h7-8,12,14-16,18,26H,3-6,9-11,13H2,1-2H3,(H,32,33).
What are the key properties of 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 471.01 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174206399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).