(2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

C24H29N5O2 — CID 130191341

About (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 130191341) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
• PubChem CID: 130191341
• Molecular Formula: C24H29N5O2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.23
• IUPAC Name: (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
• SMILES: CC[C@H]1[C@H](C)C(Nc2cccc(C)n2)c2cc(C(=O)NCCC#N)ccc2N1C(C)=O
• InChI: InChI=1S/C24H29N5O2/c1-5-20-16(3)23(28-22-9-6-8-15(2)27-22)19-14-18(24(31)26-13-7-12-25)10-11-21(19)29(20)17(4)30/h6,8-11,14,16,20,23H,5,7,13H2,1-4H3,(H,26,31)(H,27,28)/t16-,20-,23?/m0/s1
• InChIKey: CZLRWXYOUOBFGJ-DINHUFITSA-N
• XLogP: 3.97
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 130191341) is (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

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

The canonical SMILES for (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is CC[C@H]1[C@H](C)C(Nc2cccc(C)n2)c2cc(C(=O)NCCC#N)ccc2N1C(C)=O.

What is the InChIKey of (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The InChIKey is CZLRWXYOUOBFGJ-DINHUFITSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-5-20-16(3)23(28-22-9-6-8-15(2)27-22)19-14-18(24(31)26-13-7-12-25)10-11-21(19)29(20)17(4)30/h6,8-11,14,16,20,23H,5,7,13H2,1-4H3,(H,26,31)(H,27,28)/t16-,20-,23?/m0/s1.

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

(2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 130191341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).