4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine

C52H77ClN16O2 — CID 157425060

About 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine

4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine (PubChem CID 157425060) has the molecular formula C52H77ClN16O2 and a molecular weight of 993.75 g/mol. Its IUPAC name is 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine.

Molecular Properties

• Compound Name: 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
• PubChem CID: 157425060
• Molecular Formula: C52H77ClN16O2
• Molecular Weight: 993.75 g/mol
• Exact Mass: 992.61
• IUPAC Name: 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](N)c1ccccc1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CCCN=[N+]=[N-])c1ccccc1.[N-]=[N+]=NCCCC(=O)Cl
• InChI: InChI=1S/C26H38N8O.C22H33N5.C4H6ClN3O/c1-18(2)26-31-30-19(3)34(26)23-16-21-11-12-22(17-23)33(21)15-13-24(20-8-5-4-6-9-20)29-25(35)10-7-14-28-32-27;1-15(2)22-25-24-16(3)27(22)20-13-18-9-10-19(14-20)26(18)12-11-21(23)17-7-5-4-6-8-17;5-4(9)2-1-3-7-8-6/h4-6,8-9,18,21-24H,7,10-17H2,1-3H3,(H,29,35);4-8,15,18-21H,9-14,23H2,1-3H3;1-3H2/t21?,22?,23?,24-;18?,19?,20?,21-;/m00./s1
• InChIKey: BPWCDGHDRYYSLS-LPEIJDLMSA-N
• XLogP: 11.03
• TPSA: 237.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.75
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine?

The IUPAC name of 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine (CID 157425060) is 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine.

What is the SMILES notation for 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine?

The canonical SMILES for 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](N)c1ccccc1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CCCN=[N+]=[N-])c1ccccc1.[N-]=[N+]=NCCCC(=O)Cl.

What is the InChIKey of 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine?

The InChIKey is BPWCDGHDRYYSLS-LPEIJDLMSA-N. The full InChI is InChI=1S/C26H38N8O.C22H33N5.C4H6ClN3O/c1-18(2)26-31-30-19(3)34(26)23-16-21-11-12-22(17-23)33(21)15-13-24(20-8-5-4-6-9-20)29-25(35)10-7-14-28-32-27;1-15(2)22-25-24-16(3)27(22)20-13-18-9-10-19(14-20)26(18)12-11-21(23)17-7-5-4-6-8-17;5-4(9)2-1-3-7-8-6/h4-6,8-9,18,21-24H,7,10-17H2,1-3H3,(H,29,35);4-8,15,18-21H,9-14,23H2,1-3H3;1-3H2/t21?,22?,23?,24-;18?,19?,20?,21-;/m00./s1.

What are the key properties of 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine?

4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine has a molecular weight of 993.75 g/mol, XLogP of 11.03, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine is sourced from PubChem (CID 157425060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).