tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C34H42N6O7 — CID 59225138

About tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225138) has the molecular formula C34H42N6O7 and a molecular weight of 646.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59225138
• Molecular Formula: C34H42N6O7
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.31
• IUPAC Name: tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc3c(c2)OCCO3)cn1
• InChI: InChI=1S/C34H42N6O7/c1-34(2,3)47-33(43)38-27-8-5-4-7-26(27)37-31(41)28-11-9-24(22-35-28)23-40(14-6-13-39-15-17-44-18-16-39)32(42)36-25-10-12-29-30(21-25)46-20-19-45-29/h4-5,7-12,21-22H,6,13-20,23H2,1-3H3,(H,36,42)(H,37,41)(H,38,43)
• InChIKey: IASLMJXVHZEKQX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 143.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225138) is tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc3c(c2)OCCO3)cn1.

What is the InChIKey of tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is IASLMJXVHZEKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O7/c1-34(2,3)47-33(43)38-27-8-5-4-7-26(27)37-31(41)28-11-9-24(22-35-28)23-40(14-6-13-39-15-17-44-18-16-39)32(42)36-25-10-12-29-30(21-25)46-20-19-45-29/h4-5,7-12,21-22H,6,13-20,23H2,1-3H3,(H,36,42)(H,37,41)(H,38,43).

What are the key properties of tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 646.75 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).