tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

C31H40ClN5O5 — CID 140914371

About tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 140914371) has the molecular formula C31H40ClN5O5 and a molecular weight of 598.14 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 140914371
• Molecular Formula: C31H40ClN5O5
• Molecular Weight: 598.14 g/mol
• Exact Mass: 597.27
• IUPAC Name: tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
• SMILES: COc1cc(CO)c(-c2cn3ccc(N4CCC(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3n2)cc1Cl
• InChI: InChI=1S/C31H40ClN5O5/c1-31(2,3)42-30(40)36-12-7-22(8-13-36)33-29(39)20-5-10-35(11-6-20)23-9-14-37-18-26(34-28(37)16-23)24-17-25(32)27(41-4)15-21(24)19-38/h9,14-18,20,22,38H,5-8,10-13,19H2,1-4H3,(H,33,39)
• InChIKey: HMQAIDJIKFQGFY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.14
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 140914371) is tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is COc1cc(CO)c(-c2cn3ccc(N4CCC(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3n2)cc1Cl.

What is the InChIKey of tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is HMQAIDJIKFQGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O5/c1-31(2,3)42-30(40)36-12-7-22(8-13-36)33-29(39)20-5-10-35(11-6-20)23-9-14-37-18-26(34-28(37)16-23)24-17-25(32)27(41-4)15-21(24)19-38/h9,14-18,20,22,38H,5-8,10-13,19H2,1-4H3,(H,33,39).

What are the key properties of tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 598.14 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140914371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).