N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide

C35H37N3O5 — CID 168806771

About N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide

N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide (PubChem CID 168806771) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide
• PubChem CID: 168806771
• Molecular Formula: C35H37N3O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)N[C@@H]2Cc3ccccc3[C@@H]2O)c2cccnc2)c(OC)c1
• InChI: InChI=1S/C35H37N3O5/c1-35(2,3)24-12-14-25(15-13-24)38(34(41)28-17-16-26(42-4)20-30(28)43-5)31(23-10-8-18-36-21-23)33(40)37-29-19-22-9-6-7-11-27(22)32(29)39/h6-18,20-21,29,31-32,39H,19H2,1-5H3,(H,37,40)/t29-,31?,32+/m1/s1
• InChIKey: YIZWHNBFPQRIBG-CEMRBBIGSA-N
• XLogP: 5.56
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide (CID 168806771) is N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)N[C@@H]2Cc3ccccc3[C@@H]2O)c2cccnc2)c(OC)c1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide?

The InChIKey is YIZWHNBFPQRIBG-CEMRBBIGSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-35(2,3)24-12-14-25(15-13-24)38(34(41)28-17-16-26(42-4)20-30(28)43-5)31(23-10-8-18-36-21-23)33(40)37-29-19-22-9-6-7-11-27(22)32(29)39/h6-18,20-21,29,31-32,39H,19H2,1-5H3,(H,37,40)/t29-,31?,32+/m1/s1.

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide?

N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide has a molecular weight of 579.70 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 168806771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).