tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate

C32H43N3O3 — CID 163744329

About tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate

tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate (PubChem CID 163744329) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate
• PubChem CID: 163744329
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate
• SMILES: CC(=O)N1c2ccc([C@H]3CCCN(C(=O)OC(C)(C)C)CC3)cc2C(Nc2ccccc2)C(C)[C@@H]1C1CC1
• InChI: InChI=1S/C32H43N3O3/c1-21-29(33-26-11-7-6-8-12-26)27-20-25(15-16-28(27)35(22(2)36)30(21)24-13-14-24)23-10-9-18-34(19-17-23)31(37)38-32(3,4)5/h6-8,11-12,15-16,20-21,23-24,29-30,33H,9-10,13-14,17-19H2,1-5H3/t21?,23-,29?,30+/m0/s1
• InChIKey: LKNARFIYXJLTME-AZFGCHOKSA-N
• XLogP: 7.13
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate (CID 163744329) is tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate.

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

The canonical SMILES for tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate is CC(=O)N1c2ccc([C@H]3CCCN(C(=O)OC(C)(C)C)CC3)cc2C(Nc2ccccc2)C(C)[C@@H]1C1CC1.

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

The InChIKey is LKNARFIYXJLTME-AZFGCHOKSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-21-29(33-26-11-7-6-8-12-26)27-20-25(15-16-28(27)35(22(2)36)30(21)24-13-14-24)23-10-9-18-34(19-17-23)31(37)38-32(3,4)5/h6-8,11-12,15-16,20-21,23-24,29-30,33H,9-10,13-14,17-19H2,1-5H3/t21?,23-,29?,30+/m0/s1.

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

tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate has a molecular weight of 517.71 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate is sourced from PubChem (CID 163744329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).