tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C32H41FN6O3 — CID 58285095

About tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 58285095) has the molecular formula C32H41FN6O3 and a molecular weight of 576.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 58285095
• Molecular Formula: C32H41FN6O3
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.32
• IUPAC Name: tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• SMILES: [C-]#[N+]c1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(NC(=O)OC(C)(C)C)c4)CC3)CC1)CC2
• InChI: InChI=1S/C32H41FN6O3/c1-31(2,3)42-30(41)36-28-19-23(7-13-35-28)21-37-17-11-32(33,12-18-37)29(40)38-15-9-27(10-16-38)39-14-8-24-5-6-26(34-4)20-25(24)22-39/h5-7,13,19-20,27H,8-12,14-18,21-22H2,1-3H3,(H,35,36,41)
• InChIKey: OSQRFTPBVFTALZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 82.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 58285095) is tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is [C-]#[N+]c1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(NC(=O)OC(C)(C)C)c4)CC3)CC1)CC2.

What is the InChIKey of tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is OSQRFTPBVFTALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O3/c1-31(2,3)42-30(41)36-28-19-23(7-13-35-28)21-37-17-11-32(33,12-18-37)29(40)38-15-9-27(10-16-38)39-14-8-24-5-6-26(34-4)20-25(24)22-39/h5-7,13,19-20,27H,8-12,14-18,21-22H2,1-3H3,(H,35,36,41).

What are the key properties of tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 576.72 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58285095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).