N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid

C35H38ClN3O8 — CID 144947301

About N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid

N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid (PubChem CID 144947301) has the molecular formula C35H38ClN3O8 and a molecular weight of 664.16 g/mol. Its IUPAC name is N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid.

Molecular Properties

• Compound Name: N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid
• PubChem CID: 144947301
• Molecular Formula: C35H38ClN3O8
• Molecular Weight: 664.16 g/mol
• Exact Mass: 663.23
• IUPAC Name: N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid
• SMILES: CC(=O)Nc1cc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2CNC(C)CO)ccn1.O=CO
• InChI: InChI=1S/C34H36ClN3O6.CH2O2/c1-21(18-39)37-17-27-14-29(35)32(16-31(27)43-19-24-9-10-36-34(13-24)38-23(3)40)44-20-26-5-4-6-28(22(26)2)25-7-8-30-33(15-25)42-12-11-41-30;2-1-3/h4-10,13-16,21,37,39H,11-12,17-20H2,1-3H3,(H,36,38,40);1H,(H,2,3)
• InChIKey: OSXLOSXUGQPQQM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 148.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.16
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid?

The IUPAC name of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid (CID 144947301) is N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid.

What is the SMILES notation for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid?

The canonical SMILES for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid is CC(=O)Nc1cc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2CNC(C)CO)ccn1.O=CO.

What is the InChIKey of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid?

The InChIKey is OSXLOSXUGQPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O6.CH2O2/c1-21(18-39)37-17-27-14-29(35)32(16-31(27)43-19-24-9-10-36-34(13-24)38-23(3)40)44-20-26-5-4-6-28(22(26)2)25-7-8-30-33(15-25)42-12-11-41-30;2-1-3/h4-10,13-16,21,37,39H,11-12,17-20H2,1-3H3,(H,36,38,40);1H,(H,2,3).

What are the key properties of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid?

N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid has a molecular weight of 664.16 g/mol, XLogP of 5.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid is sourced from PubChem (CID 144947301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).