[1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid

C33H33FN4O3 — CID 67207668

About [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid

[1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid (PubChem CID 67207668) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 67207668
• Molecular Formula: C33H33FN4O3
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.25
• IUPAC Name: [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid
• SMILES: CC(=O)N1c2ccc(-c3ccc(CC(Cc4ccccc4)NC(=O)O)cc3)cc2[C@H](Nc2ccc(F)cn2)C[C@@H]1C
• InChI: InChI=1S/C33H33FN4O3/c1-21-16-30(37-32-15-13-27(34)20-35-32)29-19-26(12-14-31(29)38(21)22(2)39)25-10-8-24(9-11-25)18-28(36-33(40)41)17-23-6-4-3-5-7-23/h3-15,19-21,28,30,36H,16-18H2,1-2H3,(H,35,37)(H,40,41)/t21-,28?,30+/m0/s1
• InChIKey: WPOPPJOGXOLNOS-LOWPWPOASA-N
• XLogP: 6.61
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid (CID 67207668) is [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid is CC(=O)N1c2ccc(-c3ccc(CC(Cc4ccccc4)NC(=O)O)cc3)cc2[C@H](Nc2ccc(F)cn2)C[C@@H]1C.

What is the InChIKey of [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is WPOPPJOGXOLNOS-LOWPWPOASA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-21-16-30(37-32-15-13-27(34)20-35-32)29-19-26(12-14-31(29)38(21)22(2)39)25-10-8-24(9-11-25)18-28(36-33(40)41)17-23-6-4-3-5-7-23/h3-15,19-21,28,30,36H,16-18H2,1-2H3,(H,35,37)(H,40,41)/t21-,28?,30+/m0/s1.

What are the key properties of [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid?

[1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 552.65 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 67207668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).