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

C29H32ClN3O6 — CID 153387304

IUPACtrans-(1R,3R)-3-[(7S)-2-[(R)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)c4cc(Cl)c5c(c4)CCO5)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32ClN3O6/c1-15-6-7-20-22(32(15)29(37)38-2)8-9-23-24(20)31-27(33(23)19-5-3-4-17(13-19)28(35)36)25(34)18-12-16-10-11-39-26(16)21(30)14-18/h8-9,12,14-15,17,19,25,34H,3-7,10-11,13H2,1-2H3,(H,35,36)/t15-,17+,19+,25+/m0/s1
InChIKeyKZSGWGCOCZVNRL-LEJNAXPHSA-N
MW554.04 g/mol
LogP5.43
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-[(R)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 153387304) has the molecular formula C29H32ClN3O6 and a molecular weight of 554.04 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(R)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID153387304
Molecular FormulaC29H32ClN3O6
Molecular Weight554.04 g/mol
Exact Mass553.20
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(R)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)c4cc(Cl)c5c(c4)CCO5)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32ClN3O6/c1-15-6-7-20-22(32(15)29(37)38-2)8-9-23-24(20)31-27(33(23)19-5-3-4-17(13-19)28(35)36)25(34)18-12-16-10-11-39-26(16)21(30)14-18/h8-9,12,14-15,17,19,25,34H,3-7,10-11,13H2,1-2H3,(H,35,36)/t15-,17+,19+,25+/m0/s1
InChIKeyKZSGWGCOCZVNRL-LEJNAXPHSA-N
XLogP5.43
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[(7S)-2-[(R)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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-[(R)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 153387304) is trans-(1R,3R)-3-[(7S)-2-[(R)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)c4cc(Cl)c5c(c4)CCO5)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)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KZSGWGCOCZVNRL-LEJNAXPHSA-N. The full InChI is InChI=1S/C29H32ClN3O6/c1-15-6-7-20-22(32(15)29(37)38-2)8-9-23-24(20)31-27(33(23)19-5-3-4-17(13-19)28(35)36)25(34)18-12-16-10-11-39-26(16)21(30)14-18/h8-9,12,14-15,17,19,25,34H,3-7,10-11,13H2,1-2H3,(H,35,36)/t15-,17+,19+,25+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(R)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 554.04 g/mol, XLogP of 5.43, 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)-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153387304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).