2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid

C26H33N5O4 — CID 90427728

About 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid

2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid (PubChem CID 90427728) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid
• PubChem CID: 90427728
• Molecular Formula: C26H33N5O4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• IUPAC Name: 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid
• SMILES: CC(=O)N1c2ccc(C(=O)NCCN(C)C(=O)O)cc2[C@H](Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1
• InChI: InChI=1S/C26H33N5O4/c1-15-6-5-7-22(28-15)29-23-16(2)24(18-8-9-18)31(17(3)32)21-11-10-19(14-20(21)23)25(33)27-12-13-30(4)26(34)35/h5-7,10-11,14,16,18,23-24H,8-9,12-13H2,1-4H3,(H,27,33)(H,28,29)(H,34,35)/t16-,23-,24-/m1/s1
• InChIKey: ISNUIIBJNJHLSL-GRFCFPJTSA-N
• XLogP: 3.66
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid?

The IUPAC name of 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid (CID 90427728) is 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid is CC(=O)N1c2ccc(C(=O)NCCN(C)C(=O)O)cc2[C@H](Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1.

What is the InChIKey of 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid?

The InChIKey is ISNUIIBJNJHLSL-GRFCFPJTSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-15-6-5-7-22(28-15)29-23-16(2)24(18-8-9-18)31(17(3)32)21-11-10-19(14-20(21)23)25(33)27-12-13-30(4)26(34)35/h5-7,10-11,14,16,18,23-24H,8-9,12-13H2,1-4H3,(H,27,33)(H,28,29)(H,34,35)/t16-,23-,24-/m1/s1.

What are the key properties of 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid?

2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid has a molecular weight of 479.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]ethyl-methylcarbamic acid is sourced from PubChem (CID 90427728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).