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

C26H33N5O4 — CID 138479208

IUPAC3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H33N5O4/c1-16(15-29-13-5-12-27-29)24-28-23-20-9-8-17(2)30(26(34)35-3)21(20)10-11-22(23)31(24)19-7-4-6-18(14-19)25(32)33/h5,10-13,16-19H,4,6-9,14-15H2,1-3H3,(H,32,33)/t16?,17-,18?,19?/m0/s1
InChIKeyKYRRMKCMRUKGAY-JRVPFXOQSA-N
MW479.58 g/mol
LogP4.76
Rot. Bonds5

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

3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479208) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138479208
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H33N5O4/c1-16(15-29-13-5-12-27-29)24-28-23-20-9-8-17(2)30(26(34)35-3)21(20)10-11-22(23)31(24)19-7-4-6-18(14-19)25(32)33/h5,10-13,16-19H,4,6-9,14-15H2,1-3H3,(H,32,33)/t16?,17-,18?,19?/m0/s1
InChIKeyKYRRMKCMRUKGAY-JRVPFXOQSA-N
XLogP4.76
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479208) is 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KYRRMKCMRUKGAY-JRVPFXOQSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-16(15-29-13-5-12-27-29)24-28-23-20-9-8-17(2)30(26(34)35-3)21(20)10-11-22(23)31(24)19-7-4-6-18(14-19)25(32)33/h5,10-13,16-19H,4,6-9,14-15H2,1-3H3,(H,32,33)/t16?,17-,18?,19?/m0/s1.
What are the key properties of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).