(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C25H30N4O2 — CID 174207737

IUPAC(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@@H]1C[C@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)O)[C@@H](C)CC4)CCN1
InChIInChI=1S/C25H30N4O2/c1-16-14-19(12-13-26-16)29-22-11-10-21-20(9-8-17(2)28(21)25(30)31)24(22)27-23(29)15-18-6-4-3-5-7-18/h3-7,10-11,16-17,19,26H,8-9,12-15H2,1-2H3,(H,30,31)/t16-,17+,19-/m1/s1
InChIKeyUQWCYDAOEFKHLV-ZIFCJYIRSA-N
MW418.54 g/mol
LogP4.76
Rot. Bonds3

About (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174207737) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
PubChem CID174207737
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@@H]1C[C@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)O)[C@@H](C)CC4)CCN1
InChIInChI=1S/C25H30N4O2/c1-16-14-19(12-13-26-16)29-22-11-10-21-20(9-8-17(2)28(21)25(30)31)24(22)27-23(29)15-18-6-4-3-5-7-18/h3-7,10-11,16-17,19,26H,8-9,12-15H2,1-2H3,(H,30,31)/t16-,17+,19-/m1/s1
InChIKeyUQWCYDAOEFKHLV-ZIFCJYIRSA-N
XLogP4.76
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The IUPAC name of (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174207737) is (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.
What is the SMILES notation for (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The canonical SMILES for (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@@H]1C[C@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)O)[C@@H](C)CC4)CCN1.
What is the InChIKey of (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The InChIKey is UQWCYDAOEFKHLV-ZIFCJYIRSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-16-14-19(12-13-26-16)29-22-11-10-21-20(9-8-17(2)28(21)25(30)31)24(22)27-23(29)15-18-6-4-3-5-7-18/h3-7,10-11,16-17,19,26H,8-9,12-15H2,1-2H3,(H,30,31)/t16-,17+,19-/m1/s1.
What are the key properties of (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174207737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).