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

C25H30N4O2 — CID 174211979

IUPAC(7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3C[C@H]2CCCNC2)N1C(=O)O
InChIInChI=1S/C25H30N4O2/c1-17-9-10-20-21(29(17)25(30)31)11-12-22-24(20)27-23(14-18-6-3-2-4-7-18)28(22)16-19-8-5-13-26-15-19/h2-4,6-7,11-12,17,19,26H,5,8-10,13-16H2,1H3,(H,30,31)/t17-,19-/m0/s1
InChIKeyJDFSNRUQUZQARF-HKUYNNGSSA-N
MW418.54 g/mol
LogP4.45
Rot. Bonds4

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

(7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174211979) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
PubChem CID174211979
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3C[C@H]2CCCNC2)N1C(=O)O
InChIInChI=1S/C25H30N4O2/c1-17-9-10-20-21(29(17)25(30)31)11-12-22-24(20)27-23(14-18-6-3-2-4-7-18)28(22)16-19-8-5-13-26-15-19/h2-4,6-7,11-12,17,19,26H,5,8-10,13-16H2,1H3,(H,30,31)/t17-,19-/m0/s1
InChIKeyJDFSNRUQUZQARF-HKUYNNGSSA-N
XLogP4.45
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.45
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-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The IUPAC name of (7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174211979) is (7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.
What is the SMILES notation for (7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The canonical SMILES for (7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3C[C@H]2CCCNC2)N1C(=O)O.
What is the InChIKey of (7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The InChIKey is JDFSNRUQUZQARF-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-9-10-20-21(29(17)25(30)31)11-12-22-24(20)27-23(14-18-6-3-2-4-7-18)28(22)16-19-8-5-13-26-15-19/h2-4,6-7,11-12,17,19,26H,5,8-10,13-16H2,1H3,(H,30,31)/t17-,19-/m0/s1.
What are the key properties of (7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
(7S)-2-benzyl-7-methyl-3-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 4.45, 4 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-[[(3S)-piperidin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174211979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).