tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate

C35H46N4O5 — CID 67491683

About tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate (PubChem CID 67491683) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate
• PubChem CID: 67491683
• Molecular Formula: C35H46N4O5
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.35
• IUPAC Name: tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate
• SMILES: COc1c(N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
• InChI: InChI=1S/C35H46N4O5/c1-22-9-10-24(32(40)38-29-20-25(34(2,3)4)19-28(36)31(29)42-8)18-30(22)43-27-11-14-37-26(21-27)17-23-12-15-39(16-13-23)33(41)44-35(5,6)7/h9-11,14,18-21,23H,12-13,15-17,36H2,1-8H3,(H,38,40)
• InChIKey: ZQSLCGVDCSADHC-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate (CID 67491683) is tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate is COc1c(N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.

What is the InChIKey of tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate?

The InChIKey is ZQSLCGVDCSADHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-22-9-10-24(32(40)38-29-20-25(34(2,3)4)19-28(36)31(29)42-8)18-30(22)43-27-11-14-37-26(21-27)17-23-12-15-39(16-13-23)33(41)44-35(5,6)7/h9-11,14,18-21,23H,12-13,15-17,36H2,1-8H3,(H,38,40).

What are the key properties of tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate has a molecular weight of 602.78 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67491683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).