methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C26H35N5O3 — CID 165019836

About methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165019836) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165019836
• Molecular Formula: C26H35N5O3
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.27
• IUPAC Name: methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: CC[C@@H](C)NCCn1c(CCn2ccccc2=O)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3
• InChI: InChI=1S/C26H35N5O3/c1-5-18(2)27-14-17-30-22-12-11-21-20(10-9-19(3)31(21)26(33)34-4)25(22)28-23(30)13-16-29-15-7-6-8-24(29)32/h6-8,11-12,15,18-19,27H,5,9-10,13-14,16-17H2,1-4H3/t18-,19+/m1/s1
• InChIKey: VKAAMYDUGCBANX-MOPGFXCFSA-N
• XLogP: 3.74
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165019836) is methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is CC[C@@H](C)NCCn1c(CCn2ccccc2=O)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.

What is the InChIKey of methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is VKAAMYDUGCBANX-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-5-18(2)27-14-17-30-22-12-11-21-20(10-9-19(3)31(21)26(33)34-4)25(22)28-23(30)13-16-29-15-7-6-8-24(29)32/h6-8,11-12,15,18-19,27H,5,9-10,13-14,16-17H2,1-4H3/t18-,19+/m1/s1.

What are the key properties of methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165019836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).