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

C32H44N4O5 — CID 67198769

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

tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 67198769) has the molecular formula C32H44N4O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 67198769
• Molecular Formula: C32H44N4O5
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.33
• IUPAC Name: tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(=O)N1c2ccc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
• InChI: InChI=1S/C32H44N4O5/c1-21(2)40-30(38)33-28-18-22(3)36(23(4)37)29-13-12-26(19-27(28)29)25-10-8-24(9-11-25)20-34-14-16-35(17-15-34)31(39)41-32(5,6)7/h8-13,19,21-22,28H,14-18,20H2,1-7H3,(H,33,38)/t22-,28+/m1/s1
• InChIKey: KLAANNKCWVOEGP-DFHRPNOPSA-N
• XLogP: 5.73
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate (CID 67198769) is tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.

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

The InChIKey is KLAANNKCWVOEGP-DFHRPNOPSA-N. The full InChI is InChI=1S/C32H44N4O5/c1-21(2)40-30(38)33-28-18-22(3)36(23(4)37)29-13-12-26(19-27(28)29)25-10-8-24(9-11-25)20-34-14-16-35(17-15-34)31(39)41-32(5,6)7/h8-13,19,21-22,28H,14-18,20H2,1-7H3,(H,33,38)/t22-,28+/m1/s1.

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

tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 564.73 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67198769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).