tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate

C28H37ClN4O4 — CID 58284682

About tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate (PubChem CID 58284682) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
• PubChem CID: 58284682
• Molecular Formula: C28H37ClN4O4
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.25
• IUPAC Name: tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Cc2cc(-c3cncc(NCC4CCOCC4)c3)c(Cl)cn2)C1
• InChI: InChI=1S/C28H37ClN4O4/c1-28(2,3)37-27(35)33-8-4-5-20(18-33)26(34)13-22-12-24(25(29)17-32-22)21-11-23(16-30-15-21)31-14-19-6-9-36-10-7-19/h11-12,15-17,19-20,31H,4-10,13-14,18H2,1-3H3/t20-/m1/s1
• InChIKey: RMQLRRHLKNINQQ-HXUWFJFHSA-N
• XLogP: 5.39
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate (CID 58284682) is tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Cc2cc(-c3cncc(NCC4CCOCC4)c3)c(Cl)cn2)C1.

What is the InChIKey of tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?

The InChIKey is RMQLRRHLKNINQQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37ClN4O4/c1-28(2,3)37-27(35)33-8-4-5-20(18-33)26(34)13-22-12-24(25(29)17-32-22)21-11-23(16-30-15-21)31-14-19-6-9-36-10-7-19/h11-12,15-17,19-20,31H,4-10,13-14,18H2,1-3H3/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate has a molecular weight of 529.08 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58284682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).