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

C27H33N5O4 — CID 154593713

IUPACtrans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cnn(C5CC5)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H33N5O4/c1-16-6-9-21-22(31(16)27(35)36-2)10-11-23-25(21)29-24(12-17-14-28-30(15-17)19-7-8-19)32(23)20-5-3-4-18(13-20)26(33)34/h10-11,14-16,18-20H,3-9,12-13H2,1-2H3,(H,33,34)/t16-,18+,20+/m0/s1
InChIKeyFPEGMSVGVYBBLT-ILZDJORESA-N
MW491.59 g/mol
LogP4.88
Rot. Bonds5

About trans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-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-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593713) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-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-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593713
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cnn(C5CC5)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H33N5O4/c1-16-6-9-21-22(31(16)27(35)36-2)10-11-23-25(21)29-24(12-17-14-28-30(15-17)19-7-8-19)32(23)20-5-3-4-18(13-20)26(33)34/h10-11,14-16,18-20H,3-9,12-13H2,1-2H3,(H,33,34)/t16-,18+,20+/m0/s1
InChIKeyFPEGMSVGVYBBLT-ILZDJORESA-N
XLogP4.88
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-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

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US11292791, Example 876
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US11292791, Example 816
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US11292791, Example 509
CID 150919219

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-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-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593713) is trans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-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-[(1-cyclopropylpyrazol-4-yl)methyl]-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-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4cnn(C5CC5)c4)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-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FPEGMSVGVYBBLT-ILZDJORESA-N. The full InChI is InChI=1S/C27H33N5O4/c1-16-6-9-21-22(31(16)27(35)36-2)10-11-23-25(21)29-24(12-17-14-28-30(15-17)19-7-8-19)32(23)20-5-3-4-18(13-20)26(33)34/h10-11,14-16,18-20H,3-9,12-13H2,1-2H3,(H,33,34)/t16-,18+,20+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-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-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(1-cyclopropylpyrazol-4-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).