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

C25H28FN5O4 — CID 174207661

About 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

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 (PubChem CID 174207661) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174207661
• Molecular Formula: C25H28FN5O4
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.21
• IUPAC Name: 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
• SMILES: COC(=O)N1c2ccc3c(nc(Nc4ccncc4F)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
• InChI: InChI=1S/C25H28FN5O4/c1-14-6-7-17-20(30(14)25(34)35-2)8-9-21-22(17)29-24(28-19-10-11-27-13-18(19)26)31(21)16-5-3-4-15(12-16)23(32)33/h8-11,13-16H,3-7,12H2,1-2H3,(H,32,33)(H,27,28,29)/t14?,15-,16-/m1/s1
• InChIKey: HANMAGMWEHRDPA-ANGDWKNPSA-N
• XLogP: 5.04
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)N1c2ccc3c(nc(Nc4ccncc4F)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.

What is the InChIKey of 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?

The InChIKey is HANMAGMWEHRDPA-ANGDWKNPSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-14-6-7-17-20(30(14)25(34)35-2)8-9-21-22(17)29-24(28-19-10-11-27-13-18(19)26)31(21)16-5-3-4-15(12-16)23(32)33/h8-11,13-16H,3-7,12H2,1-2H3,(H,32,33)(H,27,28,29)/t14?,15-,16-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 481.53 g/mol, XLogP of 5.04, 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-[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 is sourced from PubChem (CID 174207661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).