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

C27H29F2N3O4 — CID 146913625

IUPACtrans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc(F)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H29F2N3O4/c1-15-6-8-19-22(31(15)27(35)36-2)10-11-23-25(19)30-24(13-16-7-9-20(28)21(29)12-16)32(23)18-5-3-4-17(14-18)26(33)34/h7,9-12,15,17-18H,3-6,8,13-14H2,1-2H3,(H,33,34)/t15-,17+,18+/m0/s1
InChIKeyABUGRBKTERHOKZ-CGTJXYLNSA-N
MW497.54 g/mol
LogP5.63
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 146913625) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID146913625
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc(F)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H29F2N3O4/c1-15-6-8-19-22(31(15)27(35)36-2)10-11-23-25(19)30-24(13-16-7-9-20(28)21(29)12-16)32(23)18-5-3-4-17(14-18)26(33)34/h7,9-12,15,17-18H,3-6,8,13-14H2,1-2H3,(H,33,34)/t15-,17+,18+/m0/s1
InChIKeyABUGRBKTERHOKZ-CGTJXYLNSA-N
XLogP5.63
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 146913625) is trans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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(Cc4ccc(F)c(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-[(3,4-difluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ABUGRBKTERHOKZ-CGTJXYLNSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-15-6-8-19-22(31(15)27(35)36-2)10-11-23-25(19)30-24(13-16-7-9-20(28)21(29)12-16)32(23)18-5-3-4-17(14-18)26(33)34/h7,9-12,15,17-18H,3-6,8,13-14H2,1-2H3,(H,33,34)/t15-,17+,18+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 497.54 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(3,4-difluorophenyl)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 146913625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).