trans-(1R,3R)-3-[(7S)-2-[(1R)-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 155138058

IUPACtrans-(1R,3R)-3-[(7S)-2-[(1R)-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@H](O)Cn4cc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
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)/t14-,15+,17+,21+/m0/s1
InChIKeyGQBOHKSNHSHUAO-GYQJYAJYSA-N
MW516.00 g/mol
LogP4.34
Rot. Bonds5

About trans-(1R,3R)-3-[(7S)-2-[(1R)-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

trans-(1R,3R)-3-[(7S)-2-[(1R)-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 155138058) has the molecular formula C25H30ClN5O5 and a molecular weight of 516.00 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(1R)-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 Nametrans-(1R,3R)-3-[(7S)-2-[(1R)-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 CID155138058
Molecular FormulaC25H30ClN5O5
Molecular Weight516.00 g/mol
Exact Mass515.19
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(1R)-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@H](O)Cn4cc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
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)/t14-,15+,17+,21+/m0/s1
InChIKeyGQBOHKSNHSHUAO-GYQJYAJYSA-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 trans-(1R,3R)-3-[(7S)-2-[(1R)-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(1R)-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 trans-(1R,3R)-3-[(7S)-2-[(1R)-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 155138058) is trans-(1R,3R)-3-[(7S)-2-[(1R)-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 trans-(1R,3R)-3-[(7S)-2-[(1R)-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 trans-(1R,3R)-3-[(7S)-2-[(1R)-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@H](O)Cn4cc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-2-[(1R)-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-GYQJYAJYSA-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)/t14-,15+,17+,21+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(1R)-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?
trans-(1R,3R)-3-[(7S)-2-[(1R)-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 trans-(1R,3R)-3-[(7S)-2-[(1R)-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 155138058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).