2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide

C29H31N5O4 — CID 71469145

About 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide

2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide (PubChem CID 71469145) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide
• PubChem CID: 71469145
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide
• SMILES: CC(=O)N1c2ccc(-c3ccc(CC(=O)NC(CO)CO)cc3)cc2[C@H](Nc2ccc(C#N)cn2)C[C@@H]1C
• InChI: InChI=1S/C29H31N5O4/c1-18-11-26(33-28-10-5-21(14-30)15-31-28)25-13-23(8-9-27(25)34(18)19(2)37)22-6-3-20(4-7-22)12-29(38)32-24(16-35)17-36/h3-10,13,15,18,24,26,35-36H,11-12,16-17H2,1-2H3,(H,31,33)(H,32,38)/t18-,26+/m0/s1
• InChIKey: YZWAJEXBFMCYOI-HFJWLAOPSA-N
• XLogP: 2.93
• TPSA: 138.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide?

The IUPAC name of 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide (CID 71469145) is 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide.

What is the SMILES notation for 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide?

The canonical SMILES for 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide is CC(=O)N1c2ccc(-c3ccc(CC(=O)NC(CO)CO)cc3)cc2[C@H](Nc2ccc(C#N)cn2)C[C@@H]1C.

What is the InChIKey of 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide?

The InChIKey is YZWAJEXBFMCYOI-HFJWLAOPSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-18-11-26(33-28-10-5-21(14-30)15-31-28)25-13-23(8-9-27(25)34(18)19(2)37)22-6-3-20(4-7-22)12-29(38)32-24(16-35)17-36/h3-10,13,15,18,24,26,35-36H,11-12,16-17H2,1-2H3,(H,31,33)(H,32,38)/t18-,26+/m0/s1.

What are the key properties of 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide?

2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide has a molecular weight of 513.60 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide is sourced from PubChem (CID 71469145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).