tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C33H40N6O6 — CID 57480394

About tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 57480394) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 57480394
• Molecular Formula: C33H40N6O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)NC1=COC=C(C2=CC=CCC2)O1
• InChI: InChI=1S/C33H40N6O6/c1-33(2,3)45-32(42)36-26-14-10-9-13-25(26)35-30(40)27-16-15-23(19-34-27)20-39(18-17-38(4)5)31(41)37-29-22-43-21-28(44-29)24-11-7-6-8-12-24/h6-7,9-11,13-16,19,21-22H,8,12,17-18,20H2,1-5H3,(H,35,40)(H,36,42)(H,37,41)
• InChIKey: GHODRHCCIYIXIA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 57480394) is tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)NC1=COC=C(C2=CC=CCC2)O1.

What is the InChIKey of tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is GHODRHCCIYIXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-33(2,3)45-32(42)36-26-14-10-9-13-25(26)35-30(40)27-16-15-23(19-34-27)20-39(18-17-38(4)5)31(41)37-29-22-43-21-28(44-29)24-11-7-6-8-12-24/h6-7,9-11,13-16,19,21-22H,8,12,17-18,20H2,1-5H3,(H,35,40)(H,36,42)(H,37,41).

What are the key properties of tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 616.72 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 57480394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).