tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate

C32H45FN8O5 — CID 138576459

About tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate (PubChem CID 138576459) has the molecular formula C32H45FN8O5 and a molecular weight of 640.76 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate
• PubChem CID: 138576459
• Molecular Formula: C32H45FN8O5
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.35
• IUPAC Name: tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate
• SMILES: C=C/C=C(/O[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F)C(C)(C#N)/N=C(/N=C)Nc1ccc(N2CCN(C3COC3)CC2)c(OC)n1
• InChI: InChI=1S/C32H45FN8O5/c1-8-9-26(45-25-12-13-41(18-23(25)33)30(42)46-31(2,3)4)32(5,21-34)38-29(35-6)37-27-11-10-24(28(36-27)43-7)40-16-14-39(15-17-40)22-19-44-20-22/h8-11,22-23,25H,1,6,12-20H2,2-5,7H3,(H,36,37,38)/b26-9+/t23-,25+,32?/m1/s1
• InChIKey: NOKHORGOGJWMGB-OSMGNSJBSA-N
• XLogP: 3.80
• TPSA: 137.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate (CID 138576459) is tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate is C=C/C=C(/O[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F)C(C)(C#N)/N=C(/N=C)Nc1ccc(N2CCN(C3COC3)CC2)c(OC)n1.

What is the InChIKey of tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate?

The InChIKey is NOKHORGOGJWMGB-OSMGNSJBSA-N. The full InChI is InChI=1S/C32H45FN8O5/c1-8-9-26(45-25-12-13-41(18-23(25)33)30(42)46-31(2,3)4)32(5,21-34)38-29(35-6)37-27-11-10-24(28(36-27)43-7)40-16-14-39(15-17-40)22-19-44-20-22/h8-11,22-23,25H,1,6,12-20H2,2-5,7H3,(H,36,37,38)/b26-9+/t23-,25+,32?/m1/s1.

What are the key properties of tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate?

tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate has a molecular weight of 640.76 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138576459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).