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

C30H42N6O3 — CID 147819103

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

tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 147819103) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 147819103
• Molecular Formula: C30H42N6O3
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.33
• IUPAC Name: tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)cc2C(Nc2nccc(C)n2)[C@@H](C)C1C1CC1
• InChI: InChI=1S/C30H42N6O3/c1-18-12-13-31-28(32-18)33-26-20(3)27(22-8-9-22)36(21(4)37)25-11-10-23(16-24(25)26)34-14-15-35(19(2)17-34)29(38)39-30(5,6)7/h10-13,16,19-20,22,26-27H,8-9,14-15,17H2,1-7H3,(H,31,32,33)/t19-,20+,26?,27?/m0/s1
• InChIKey: HOWPSXVJULZNDF-YXLJSSDJSA-N
• XLogP: 5.17
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate (CID 147819103) is tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate is CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)cc2C(Nc2nccc(C)n2)[C@@H](C)C1C1CC1.

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

The InChIKey is HOWPSXVJULZNDF-YXLJSSDJSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-18-12-13-31-28(32-18)33-26-20(3)27(22-8-9-22)36(21(4)37)25-11-10-23(16-24(25)26)34-14-15-35(19(2)17-34)29(38)39-30(5,6)7/h10-13,16,19-20,22,26-27H,8-9,14-15,17H2,1-7H3,(H,31,32,33)/t19-,20+,26?,27?/m0/s1.

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

tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 534.71 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[(3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 147819103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).