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

C27H33N5O4 — CID 154593744

IUPACtrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(Cn5cccn5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H33N5O4/c1-17-7-8-20-21(31(17)26(35)36-2)9-10-22-23(20)29-25(27(11-12-27)16-30-14-4-13-28-30)32(22)19-6-3-5-18(15-19)24(33)34/h4,9-10,13-14,17-19H,3,5-8,11-12,15-16H2,1-2H3,(H,33,34)/t17-,18+,19+/m0/s1
InChIKeyTZZIYCUMTGXSRJ-IPMKNSEASA-N
MW491.59 g/mol
LogP4.69
Rot. Bonds5

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

trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593744) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593744
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(Cn5cccn5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H33N5O4/c1-17-7-8-20-21(31(17)26(35)36-2)9-10-22-23(20)29-25(27(11-12-27)16-30-14-4-13-28-30)32(22)19-6-3-5-18(15-19)24(33)34/h4,9-10,13-14,17-19H,3,5-8,11-12,15-16H2,1-2H3,(H,33,34)/t17-,18+,19+/m0/s1
InChIKeyTZZIYCUMTGXSRJ-IPMKNSEASA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593744) is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-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)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C4(Cn5cccn5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is TZZIYCUMTGXSRJ-IPMKNSEASA-N. The full InChI is InChI=1S/C27H33N5O4/c1-17-7-8-20-21(31(17)26(35)36-2)9-10-22-23(20)29-25(27(11-12-27)16-30-14-4-13-28-30)32(22)19-6-3-5-18(15-19)24(33)34/h4,9-10,13-14,17-19H,3,5-8,11-12,15-16H2,1-2H3,(H,33,34)/t17-,18+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-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 4.69, 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)-6-methoxycarbonyl-7-methyl-2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).