tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate

C40H50Cl2N6O4 — CID 163378208

About tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate (PubChem CID 163378208) has the molecular formula C40H50Cl2N6O4 and a molecular weight of 749.78 g/mol. Its IUPAC name is tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
• PubChem CID: 163378208
• Molecular Formula: C40H50Cl2N6O4
• Molecular Weight: 749.78 g/mol
• Exact Mass: 748.33
• IUPAC Name: tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CC3(CCN(c4nccc(COc5ccc(C(C)(C)c6cc(Cl)c(OCCCl)c(C#N)c6)cc5)n4)CC3)C2)CC1
• InChI: InChI=1S/C40H50Cl2N6O4/c1-38(2,3)52-37(49)47-17-11-32(12-18-47)48-26-40(27-48)13-19-46(20-14-40)36-44-16-10-31(45-36)25-51-33-8-6-29(7-9-33)39(4,5)30-22-28(24-43)35(34(42)23-30)50-21-15-41/h6-10,16,22-23,32H,11-15,17-21,25-27H2,1-5H3
• InChIKey: QDAUYDDRADVXIA-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 104.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.78
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate (CID 163378208) is tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC3(CCN(c4nccc(COc5ccc(C(C)(C)c6cc(Cl)c(OCCCl)c(C#N)c6)cc5)n4)CC3)C2)CC1.

What is the InChIKey of tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?

The InChIKey is QDAUYDDRADVXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50Cl2N6O4/c1-38(2,3)52-37(49)47-17-11-32(12-18-47)48-26-40(27-48)13-19-46(20-14-40)36-44-16-10-31(45-36)25-51-33-8-6-29(7-9-33)39(4,5)30-22-28(24-43)35(34(42)23-30)50-21-15-41/h6-10,16,22-23,32H,11-15,17-21,25-27H2,1-5H3.

What are the key properties of tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate has a molecular weight of 749.78 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163378208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).