N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide

C25H29N5O3 — CID 118660295

About N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide

N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide (PubChem CID 118660295) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide
• PubChem CID: 118660295
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide
• SMILES: CC(=O)NCCOc1cccc(N[C@H]2c3cc(C#N)ccc3N(C(C)=O)[C@H](C3CC3)[C@@H]2C)n1
• InChI: InChI=1S/C25H29N5O3/c1-15-24(29-22-5-4-6-23(28-22)33-12-11-27-16(2)31)20-13-18(14-26)7-10-21(20)30(17(3)32)25(15)19-8-9-19/h4-7,10,13,15,19,24-25H,8-9,11-12H2,1-3H3,(H,27,31)(H,28,29)/t15-,24-,25+/m1/s1
• InChIKey: YEUGMBKYPKJHGY-HGPNYFESSA-N
• XLogP: 3.40
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide (CID 118660295) is N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide is CC(=O)NCCOc1cccc(N[C@H]2c3cc(C#N)ccc3N(C(C)=O)[C@H](C3CC3)[C@@H]2C)n1.

What is the InChIKey of N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide?

The InChIKey is YEUGMBKYPKJHGY-HGPNYFESSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-15-24(29-22-5-4-6-23(28-22)33-12-11-27-16(2)31)20-13-18(14-26)7-10-21(20)30(17(3)32)25(15)19-8-9-19/h4-7,10,13,15,19,24-25H,8-9,11-12H2,1-3H3,(H,27,31)(H,28,29)/t15-,24-,25+/m1/s1.

What are the key properties of N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide?

N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide is sourced from PubChem (CID 118660295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).