tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate

C31H41N5O4 — CID 118660380

About tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 118660380) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 118660380
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)[C@@H](C)[C@@H]1C1CC1
• InChI: InChI=1S/C31H41N5O4/c1-19-27(25-17-22(29(32)38)11-12-26(25)36(20(2)37)28(19)21-9-10-21)33-23-7-6-8-24(18-23)34-13-15-35(16-14-34)30(39)40-31(3,4)5/h6-8,11-12,17-19,21,27-28,33H,9-10,13-16H2,1-5H3,(H2,32,38)/t19-,27-,28-/m1/s1
• InChIKey: VLWUBRJXEZAYTB-OYZWHMGFSA-N
• XLogP: 4.78
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate (CID 118660380) is tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate is CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)[C@@H](C)[C@@H]1C1CC1.

What is the InChIKey of tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is VLWUBRJXEZAYTB-OYZWHMGFSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-19-27(25-17-22(29(32)38)11-12-26(25)36(20(2)37)28(19)21-9-10-21)33-23-7-6-8-24(18-23)34-13-15-35(16-14-34)30(39)40-31(3,4)5/h6-8,11-12,17-19,21,27-28,33H,9-10,13-16H2,1-5H3,(H2,32,38)/t19-,27-,28-/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118660380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).