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

C29H33N3O6 — CID 153387327

IUPACtrans-(1R,3R)-3-[(7S)-2-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@H](O)c4cccc5c4OCC5)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H33N3O6/c1-16-9-10-20-22(31(16)29(36)37-2)11-12-23-24(20)30-27(32(23)19-7-3-6-18(15-19)28(34)35)25(33)21-8-4-5-17-13-14-38-26(17)21/h4-5,8,11-12,16,18-19,25,33H,3,6-7,9-10,13-15H2,1-2H3,(H,34,35)/t16-,18+,19+,25+/m0/s1
InChIKeyKIHKNKIFDMAUKT-LIMQYEAOSA-N
MW519.60 g/mol
LogP4.78
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 153387327) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID153387327
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@H](O)c4cccc5c4OCC5)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H33N3O6/c1-16-9-10-20-22(31(16)29(36)37-2)11-12-23-24(20)30-27(32(23)19-7-3-6-18(15-19)28(34)35)25(33)21-8-4-5-17-13-14-38-26(17)21/h4-5,8,11-12,16,18-19,25,33H,3,6-7,9-10,13-15H2,1-2H3,(H,34,35)/t16-,18+,19+,25+/m0/s1
InChIKeyKIHKNKIFDMAUKT-LIMQYEAOSA-N
XLogP4.78
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[(7S)-2-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 153387327) is trans-(1R,3R)-3-[(7S)-2-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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([C@H](O)c4cccc5c4OCC5)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-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KIHKNKIFDMAUKT-LIMQYEAOSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-16-9-10-20-22(31(16)29(36)37-2)11-12-23-24(20)30-27(32(23)19-7-3-6-18(15-19)28(34)35)25(33)21-8-4-5-17-13-14-38-26(17)21/h4-5,8,11-12,16,18-19,25,33H,3,6-7,9-10,13-15H2,1-2H3,(H,34,35)/t16-,18+,19+,25+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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 519.60 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(R)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)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 153387327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).