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

C27H30F2N4O5 — CID 167006737

IUPACtrans-(1R,3R)-3-[(7S)-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cncc(OC(F)F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30F2N4O5/c1-15-6-7-20-21(32(15)27(36)37-2)8-9-22-24(20)31-23(11-16-10-19(14-30-13-16)38-26(28)29)33(22)18-5-3-4-17(12-18)25(34)35/h8-10,13-15,17-18,26H,3-7,11-12H2,1-2H3,(H,34,35)/t15-,17+,18+/m0/s1
InChIKeyQBKXUYSMZBLZHO-CGTJXYLNSA-N
MW528.56 g/mol
LogP5.35
Rot. Bonds6

About trans-(1R,3R)-3-[(7S)-2-[[5-(difluoromethoxy)-3-pyridinyl]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-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 167006737) has the molecular formula C27H30F2N4O5 and a molecular weight of 528.56 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[[5-(difluoromethoxy)-3-pyridinyl]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-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID167006737
Molecular FormulaC27H30F2N4O5
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cncc(OC(F)F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30F2N4O5/c1-15-6-7-20-21(32(15)27(36)37-2)8-9-22-24(20)31-23(11-16-10-19(14-30-13-16)38-26(28)29)33(22)18-5-3-4-17(12-18)25(34)35/h8-10,13-15,17-18,26H,3-7,11-12H2,1-2H3,(H,34,35)/t15-,17+,18+/m0/s1
InChIKeyQBKXUYSMZBLZHO-CGTJXYLNSA-N
XLogP5.35
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.35
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)-2-[[5-(difluoromethoxy)-3-pyridinyl]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-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 167006737) is trans-(1R,3R)-3-[(7S)-2-[[5-(difluoromethoxy)-3-pyridinyl]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-[[5-(difluoromethoxy)-3-pyridinyl]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-[[5-(difluoromethoxy)-3-pyridinyl]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(Cc4cncc(OC(F)F)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-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QBKXUYSMZBLZHO-CGTJXYLNSA-N. The full InChI is InChI=1S/C27H30F2N4O5/c1-15-6-7-20-21(32(15)27(36)37-2)8-9-22-24(20)31-23(11-16-10-19(14-30-13-16)38-26(28)29)33(22)18-5-3-4-17(12-18)25(34)35/h8-10,13-15,17-18,26H,3-7,11-12H2,1-2H3,(H,34,35)/t15-,17+,18+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[[5-(difluoromethoxy)-3-pyridinyl]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-[[5-(difluoromethoxy)-3-pyridinyl]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 528.56 g/mol, XLogP of 5.35, 6 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-[[5-(difluoromethoxy)-3-pyridinyl]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 167006737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).