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

C29H32F2N4O5 — CID 138479420

IUPACtrans-(1R,3R)-3-[(7S)-2-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(c5ccc(OC(F)F)nc5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32F2N4O5/c1-16-6-8-20-21(34(16)28(38)39-2)9-10-22-24(20)33-26(35(22)19-5-3-4-17(14-19)25(36)37)29(12-13-29)18-7-11-23(32-15-18)40-27(30)31/h7,9-11,15-17,19,27H,3-6,8,12-14H2,1-2H3,(H,36,37)/t16-,17+,19+/m0/s1
InChIKeyQGGTYOVAUVANML-YQVWRLOYSA-N
MW554.59 g/mol
LogP5.84
Rot. Bonds6

About trans-(1R,3R)-3-[(7S)-2-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-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-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479420) has the molecular formula C29H32F2N4O5 and a molecular weight of 554.59 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-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-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138479420
Molecular FormulaC29H32F2N4O5
Molecular Weight554.59 g/mol
Exact Mass554.23
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(c5ccc(OC(F)F)nc5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32F2N4O5/c1-16-6-8-20-21(34(16)28(38)39-2)9-10-22-24(20)33-26(35(22)19-5-3-4-17(14-19)25(36)37)29(12-13-29)18-7-11-23(32-15-18)40-27(30)31/h7,9-11,15-17,19,27H,3-6,8,12-14H2,1-2H3,(H,36,37)/t16-,17+,19+/m0/s1
InChIKeyQGGTYOVAUVANML-YQVWRLOYSA-N
XLogP5.84
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-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-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479420) is trans-(1R,3R)-3-[(7S)-2-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-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-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-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-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C4(c5ccc(OC(F)F)nc5)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)-2-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QGGTYOVAUVANML-YQVWRLOYSA-N. The full InChI is InChI=1S/C29H32F2N4O5/c1-16-6-8-20-21(34(16)28(38)39-2)9-10-22-24(20)33-26(35(22)19-5-3-4-17(14-19)25(36)37)29(12-13-29)18-7-11-23(32-15-18)40-27(30)31/h7,9-11,15-17,19,27H,3-6,8,12-14H2,1-2H3,(H,36,37)/t16-,17+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-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-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 554.59 g/mol, XLogP of 5.84, 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-[1-[6-(difluoromethoxy)-3-pyridinyl]cyclopropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).