tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate

C33H44ClN5O4 — CID 135335169

About tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate (PubChem CID 135335169) has the molecular formula C33H44ClN5O4 and a molecular weight of 610.20 g/mol. Its IUPAC name is tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 135335169
• Molecular Formula: C33H44ClN5O4
• Molecular Weight: 610.20 g/mol
• Exact Mass: 609.31
• IUPAC Name: tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate
• SMILES: COc1cc(OC)c(-c2cn3ccc(NC4C[C@H]5CC[C@@H](C4)N5CC4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
• InChI: InChI=1S/C33H44ClN5O4/c1-33(2,3)43-32(40)37-11-8-21(9-12-37)19-39-24-6-7-25(39)15-23(14-24)35-22-10-13-38-20-28(36-31(38)16-22)26-17-27(34)30(42-5)18-29(26)41-4/h10,13,16-18,20-21,23-25,35H,6-9,11-12,14-15,19H2,1-5H3/t23?,24-,25+
• InChIKey: SMEFJWWZMRGMGQ-QILAJZQNSA-N
• XLogP: 6.73
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.20
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate (CID 135335169) is tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate is COc1cc(OC)c(-c2cn3ccc(NC4C[C@H]5CC[C@@H](C4)N5CC4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl.

What is the InChIKey of tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate?

The InChIKey is SMEFJWWZMRGMGQ-QILAJZQNSA-N. The full InChI is InChI=1S/C33H44ClN5O4/c1-33(2,3)43-32(40)37-11-8-21(9-12-37)19-39-24-6-7-25(39)15-23(14-24)35-22-10-13-38-20-28(36-31(38)16-22)26-17-27(34)30(42-5)18-29(26)41-4/h10,13,16-18,20-21,23-25,35H,6-9,11-12,14-15,19H2,1-5H3/t23?,24-,25+.

What are the key properties of tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate has a molecular weight of 610.20 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135335169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).