(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide

C26H24ClN3O5 — CID 93011803

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide (PubChem CID 93011803) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide
• PubChem CID: 93011803
• Molecular Formula: C26H24ClN3O5
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.14
• IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide
• SMILES: COc1cc(OC)cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2cnc3ccc(Cl)cn23)c1
• InChI: InChI=1S/C26H24ClN3O5/c1-32-19-8-17(9-20(10-19)33-2)21(22-13-28-25-6-4-18(27)14-30(22)25)11-26(31)29-12-16-3-5-23-24(7-16)35-15-34-23/h3-10,13-14,21H,11-12,15H2,1-2H3,(H,29,31)/t21-/m0/s1
• InChIKey: ZJEGRNQXJPCVHH-NRFANRHFSA-N
• XLogP: 4.57
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide?

The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide (CID 93011803) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide.

What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide?

The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide is COc1cc(OC)cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2cnc3ccc(Cl)cn23)c1.

What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide?

The InChIKey is ZJEGRNQXJPCVHH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-32-19-8-17(9-20(10-19)33-2)21(22-13-28-25-6-4-18(27)14-30(22)25)11-26(31)29-12-16-3-5-23-24(7-16)35-15-34-23/h3-10,13-14,21H,11-12,15H2,1-2H3,(H,29,31)/t21-/m0/s1.

What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide?

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide has a molecular weight of 493.95 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(3,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 93011803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).