tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate

C31H46N4O4 — CID 157449443

About tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate (PubChem CID 157449443) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 157449443
• Molecular Formula: C31H46N4O4
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.35
• IUPAC Name: tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate
• SMILES: COc1ccc(Cc2ccnc(CCC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OCCCN1CCCC1
• InChI: InChI=1S/C31H46N4O4/c1-31(2,3)39-30(36)35-19-13-24(14-20-35)9-11-29-32-15-12-26(33-29)22-25-8-10-27(37-4)28(23-25)38-21-7-18-34-16-5-6-17-34/h8,10,12,15,23-24H,5-7,9,11,13-14,16-22H2,1-4H3
• InChIKey: SIJWWQNIYVIMCJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate (CID 157449443) is tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate is COc1ccc(Cc2ccnc(CCC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OCCCN1CCCC1.

What is the InChIKey of tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is SIJWWQNIYVIMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4/c1-31(2,3)39-30(36)35-19-13-24(14-20-35)9-11-29-32-15-12-26(33-29)22-25-8-10-27(37-4)28(23-25)38-21-7-18-34-16-5-6-17-34/h8,10,12,15,23-24H,5-7,9,11,13-14,16-22H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 538.73 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 157449443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).