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]undec-10-ynamide

C33H49N5O — CID 176954285

About 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]undec-10-ynamide

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]undec-10-ynamide (PubChem CID 176954285) has the molecular formula C33H49N5O and a molecular weight of 531.79 g/mol. Its IUPAC name is 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]undec-10-ynamide.

Molecular Properties

• Compound Name: 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]undec-10-ynamide
• PubChem CID: 176954285
• Molecular Formula: C33H49N5O
• Molecular Weight: 531.79 g/mol
• Exact Mass: 531.39
• IUPAC Name: 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]undec-10-ynamide
• SMILES: C#CCCCCCCCCC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nnc1C(C)C)C2)c1ccccc1
• InChI: InChI=1S/C33H49N5O/c1-5-6-7-8-9-10-11-15-18-32(39)34-31(27-16-13-12-14-17-27)21-22-37-28-19-20-29(37)24-30(23-28)38-26(4)35-36-33(38)25(2)3/h1,12-14,16-17,25,28-31H,6-11,15,18-24H2,2-4H3,(H,34,39)/t28?,29?,30?,31-/m0/s1
• InChIKey: VNOIMDFRNGOIKF-AAKDHKQZSA-N
• XLogP: 6.88
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.79
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]undec-10-ynamide?

The IUPAC name of 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]undec-10-ynamide (CID 176954285) is 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]undec-10-ynamide.

What is the SMILES notation for 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]undec-10-ynamide?

The canonical SMILES for 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]undec-10-ynamide is C#CCCCCCCCCC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nnc1C(C)C)C2)c1ccccc1.

What is the InChIKey of 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]undec-10-ynamide?

The InChIKey is VNOIMDFRNGOIKF-AAKDHKQZSA-N. The full InChI is InChI=1S/C33H49N5O/c1-5-6-7-8-9-10-11-15-18-32(39)34-31(27-16-13-12-14-17-27)21-22-37-28-19-20-29(37)24-30(23-28)38-26(4)35-36-33(38)25(2)3/h1,12-14,16-17,25,28-31H,6-11,15,18-24H2,2-4H3,(H,34,39)/t28?,29?,30?,31-/m0/s1.

What are the key properties of 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]undec-10-ynamide?

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]undec-10-ynamide has a molecular weight of 531.79 g/mol, XLogP of 6.88, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]undec-10-ynamide is sourced from PubChem (CID 176954285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).