propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H31ClN4O4 — CID 135335121

About propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 135335121) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 135335121
• Molecular Formula: C26H31ClN4O4
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.20
• IUPAC Name: propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1cc(OC)c(-c2cn3ccc(NC4C[C@@H]5CC[C@@H](C4)N5C(=O)OC(C)C)cc3n2)cc1Cl
• InChI: InChI=1S/C26H31ClN4O4/c1-15(2)35-26(32)31-18-5-6-19(31)10-17(9-18)28-16-7-8-30-14-22(29-25(30)11-16)20-12-21(27)24(34-4)13-23(20)33-3/h7-8,11-15,17-19,28H,5-6,9-10H2,1-4H3/t18-,19-/m0/s1
• InChIKey: AHAAUMJURDSHIL-OALUTQOASA-N
• XLogP: 5.62
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 135335121) is propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(OC)c(-c2cn3ccc(NC4C[C@@H]5CC[C@@H](C4)N5C(=O)OC(C)C)cc3n2)cc1Cl.

What is the InChIKey of propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AHAAUMJURDSHIL-OALUTQOASA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-15(2)35-26(32)31-18-5-6-19(31)10-17(9-18)28-16-7-8-30-14-22(29-25(30)11-16)20-12-21(27)24(34-4)13-23(20)33-3/h7-8,11-15,17-19,28H,5-6,9-10H2,1-4H3/t18-,19-/m0/s1.

What are the key properties of propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 499.01 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 135335121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).