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

C33H38ClN5O3 — CID 163378425

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

tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 163378425) has the molecular formula C33H38ClN5O3 and a molecular weight of 588.15 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 163378425
• Molecular Formula: C33H38ClN5O3
• Molecular Weight: 588.15 g/mol
• Exact Mass: 587.27
• IUPAC Name: tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1nccc(COc3ccc(C(C)(C)c4cc(Cl)cc(C#N)c4)cc3)n1)C2
• InChI: InChI=1S/C33H38ClN5O3/c1-31(2,3)42-30(40)38-14-11-33(12-15-38)21-39(22-33)29-36-13-10-27(37-29)20-41-28-8-6-24(7-9-28)32(4,5)25-16-23(19-35)17-26(34)18-25/h6-10,13,16-18H,11-12,14-15,20-22H2,1-5H3
• InChIKey: DUQYQXAHTJYNKM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 163378425) is tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

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

The canonical SMILES for tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1nccc(COc3ccc(C(C)(C)c4cc(Cl)cc(C#N)c4)cc3)n1)C2.

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

The InChIKey is DUQYQXAHTJYNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O3/c1-31(2,3)42-30(40)38-14-11-33(12-15-38)21-39(22-33)29-36-13-10-27(37-29)20-41-28-8-6-24(7-9-28)32(4,5)25-16-23(19-35)17-26(34)18-25/h6-10,13,16-18H,11-12,14-15,20-22H2,1-5H3.

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

tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 588.15 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 163378425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).