tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C31H44N6O3 — CID 68526536

About tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 68526536) has the molecular formula C31H44N6O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 68526536
• Molecular Formula: C31H44N6O3
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.35
• IUPAC Name: tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)OC(C)(C)C)C3)nc1)c1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C31H44N6O3/c1-21(22-6-9-25(10-7-22)36-16-14-35(5)15-17-36)33-29(38)23-8-13-28(32-20-23)37-26-11-12-27(37)19-24(18-26)34-30(39)40-31(2,3)4/h6-10,13,20-21,24,26-27H,11-12,14-19H2,1-5H3,(H,33,38)(H,34,39)/t21-,24?,26-,27+/m0/s1
• InChIKey: QWFPJANKBBJUMF-DNOJZKFWSA-N
• XLogP: 4.35
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 68526536) is tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)OC(C)(C)C)C3)nc1)c1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is QWFPJANKBBJUMF-DNOJZKFWSA-N. The full InChI is InChI=1S/C31H44N6O3/c1-21(22-6-9-25(10-7-22)36-16-14-35(5)15-17-36)33-29(38)23-8-13-28(32-20-23)37-26-11-12-27(37)19-24(18-26)34-30(39)40-31(2,3)4/h6-10,13,20-21,24,26-27H,11-12,14-19H2,1-5H3,(H,33,38)(H,34,39)/t21-,24?,26-,27+/m0/s1.

What are the key properties of tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 548.73 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,5R)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 68526536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).