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

C28H32N6O4 — CID 154593602

IUPACtrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4ccc5c(C)[nH]nc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32N6O4/c1-15-7-9-21-23(33(15)28(37)38-3)11-12-24-25(21)30-27(34(24)19-6-4-5-17(13-19)26(35)36)29-18-8-10-20-16(2)31-32-22(20)14-18/h8,10-12,14-15,17,19H,4-7,9,13H2,1-3H3,(H,29,30)(H,31,32)(H,35,36)/t15-,17+,19+/m0/s1
InChIKeyHWGVFNPIEJIPFK-KVSKMBFKSA-N
MW516.60 g/mol
LogP5.69
Rot. Bonds4

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

trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593602) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593602
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4ccc5c(C)[nH]nc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32N6O4/c1-15-7-9-21-23(33(15)28(37)38-3)11-12-24-25(21)30-27(34(24)19-6-4-5-17(13-19)26(35)36)29-18-8-10-20-16(2)31-32-22(20)14-18/h8,10-12,14-15,17,19H,4-7,9,13H2,1-3H3,(H,29,30)(H,31,32)(H,35,36)/t15-,17+,19+/m0/s1
InChIKeyHWGVFNPIEJIPFK-KVSKMBFKSA-N
XLogP5.69
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(4-methylanilino)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174208686
trans-(1R,3R)-3-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174212943
trans-(1R,3R)-3-[2-[(3-fluoro-4-pyridinyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174207661
4-[2-(4-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174207759
4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 153067196
4-[6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174212951
4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174212546
trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138479330
4-[(7S)-2-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 154593747
4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174213074
3-[(7S)-2-[(2-hydroxycyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 147670956
trans-(1R,3R)-3-[2-(cyclopentylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174212543

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593602) is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-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)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4ccc5c(C)[nH]nc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HWGVFNPIEJIPFK-KVSKMBFKSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-15-7-9-21-23(33(15)28(37)38-3)11-12-24-25(21)30-27(34(24)19-6-4-5-17(13-19)26(35)36)29-18-8-10-20-16(2)31-32-22(20)14-18/h8,10-12,14-15,17,19H,4-7,9,13H2,1-3H3,(H,29,30)(H,31,32)(H,35,36)/t15-,17+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 516.60 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(3-methyl-2H-indazol-6-yl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).