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

C27H36N4O5 — CID 170942797

IUPACtrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](C)C(=O)N4CCCC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H36N4O5/c1-16-9-10-20-21(30(16)27(35)36-3)11-12-22-23(20)28-24(17(2)25(32)29-13-4-5-14-29)31(22)19-8-6-7-18(15-19)26(33)34/h11-12,16-19H,4-10,13-15H2,1-3H3,(H,33,34)/t16-,17+,18+,19+/m0/s1
InChIKeyLWFAHMQTTJOAJS-WJFTUGDTSA-N
MW496.61 g/mol
LogP4.49
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-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-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 170942797) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-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-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID170942797
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](C)C(=O)N4CCCC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H36N4O5/c1-16-9-10-20-21(30(16)27(35)36-3)11-12-22-23(20)28-24(17(2)25(32)29-13-4-5-14-29)31(22)19-8-6-7-18(15-19)26(33)34/h11-12,16-19H,4-10,13-15H2,1-3H3,(H,33,34)/t16-,17+,18+,19+/m0/s1
InChIKeyLWFAHMQTTJOAJS-WJFTUGDTSA-N
XLogP4.49
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-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-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 170942797) is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-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 trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-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-[(2R)-1-oxo-1-pyrrolidin-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@@H](C)C(=O)N4CCCC4)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-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LWFAHMQTTJOAJS-WJFTUGDTSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-16-9-10-20-21(30(16)27(35)36-3)11-12-22-23(20)28-24(17(2)25(32)29-13-4-5-14-29)31(22)19-8-6-7-18(15-19)26(33)34/h11-12,16-19H,4-10,13-15H2,1-3H3,(H,33,34)/t16-,17+,18+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-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-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170942797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).