(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate

C33H45F2N3O6 — CID 90754844

About (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 90754844) has the molecular formula C33H45F2N3O6 and a molecular weight of 617.73 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 90754844
• Molecular Formula: C33H45F2N3O6
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.33
• IUPAC Name: (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate
• SMILES: CCC(C)=CC(=C/N=C(\C)C(=O)NCC(=O)OC(C)(C)C)c1cc(F)c(OCC2CCN(C(=O)OC3(C)CC3)CC2)c(F)c1
• InChI: InChI=1S/C33H45F2N3O6/c1-8-21(2)15-25(18-36-22(3)30(40)37-19-28(39)43-32(4,5)6)24-16-26(34)29(27(35)17-24)42-20-23-9-13-38(14-10-23)31(41)44-33(7)11-12-33/h15-18,23H,8-14,19-20H2,1-7H3,(H,37,40)/b21-15?,25-18?,36-22+
• InChIKey: LQSCTCXPJSIQEP-TZPLITJNSA-N
• XLogP: 6.36
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 90754844) is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate is CCC(C)=CC(=C/N=C(\C)C(=O)NCC(=O)OC(C)(C)C)c1cc(F)c(OCC2CCN(C(=O)OC3(C)CC3)CC2)c(F)c1.

What is the InChIKey of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate?

The InChIKey is LQSCTCXPJSIQEP-TZPLITJNSA-N. The full InChI is InChI=1S/C33H45F2N3O6/c1-8-21(2)15-25(18-36-22(3)30(40)37-19-28(39)43-32(4,5)6)24-16-26(34)29(27(35)17-24)42-20-23-9-13-38(14-10-23)31(41)44-33(7)11-12-33/h15-18,23H,8-14,19-20H2,1-7H3,(H,37,40)/b21-15?,25-18?,36-22+.

What are the key properties of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate?

(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 617.73 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90754844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).