3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C25H30ClN5O5 — CID 142545901

IUPAC3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)Cn4cc(Cl)cn4)n3C3CCCC(C(=O)O)C3)c2CCC1C
InChIInChI=1S/C25H30ClN5O5/c1-14-6-7-18-19(30(14)25(35)36-2)8-9-20-22(18)28-23(21(32)13-29-12-16(26)11-27-29)31(20)17-5-3-4-15(10-17)24(33)34/h8-9,11-12,14-15,17,21,32H,3-7,10,13H2,1-2H3,(H,33,34)
InChIKeyGQBOHKSNHSHUAO-UHFFFAOYSA-N
MW516.00 g/mol
LogP4.34
Rot. Bonds5

About 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142545901) has the molecular formula C25H30ClN5O5 and a molecular weight of 516.00 g/mol. Its IUPAC name is 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142545901
Molecular FormulaC25H30ClN5O5
Molecular Weight516.00 g/mol
Exact Mass515.19
IUPAC Name3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)Cn4cc(Cl)cn4)n3C3CCCC(C(=O)O)C3)c2CCC1C
InChIInChI=1S/C25H30ClN5O5/c1-14-6-7-18-19(30(14)25(35)36-2)8-9-20-22(18)28-23(21(32)13-29-12-16(26)11-27-29)31(20)17-5-3-4-15(10-17)24(33)34/h8-9,11-12,14-15,17,21,32H,3-7,10,13H2,1-2H3,(H,33,34)
InChIKeyGQBOHKSNHSHUAO-UHFFFAOYSA-N
XLogP4.34
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

US11292791, Example 492
CID 146732468
US11292791, Example 478
CID 147223823
US11292791, Example 504
CID 149799884
US11292791, Example 699
CID 153071624
US11292791, Example 596
CID 154593623
US11292791, Example 429
CID 154593657
US11292791, Example 687
CID 154593768
US11292791, Example 777
CID 154593780
US11292791, Example 528
CID 138478859
US11292791, Example 423
CID 138478946
US11292791, Example 625
CID 138478955
US11292791, Example 462
CID 138479015

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142545901) is 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(O)Cn4cc(Cl)cn4)n3C3CCCC(C(=O)O)C3)c2CCC1C.
What is the InChIKey of 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GQBOHKSNHSHUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O5/c1-14-6-7-18-19(30(14)25(35)36-2)8-9-20-22(18)28-23(21(32)13-29-12-16(26)11-27-29)31(20)17-5-3-4-15(10-17)24(33)34/h8-9,11-12,14-15,17,21,32H,3-7,10,13H2,1-2H3,(H,33,34).
What are the key properties of 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 516.00 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142545901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).