tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

C25H31N5O5 — CID 15955155

About tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955155) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
• PubChem CID: 15955155
• Molecular Formula: C25H31N5O5
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
• SMILES: Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(=O)N(C)CCc3ccccn3)oc(=O)c12
• InChI: InChI=1S/C25H31N5O5/c1-16-18(28-24(33)35-25(2,3)4)10-11-19-21(16)22(32)34-23(27-19)30(6)15-20(31)29(5)14-12-17-9-7-8-13-26-17/h7-11,13H,12,14-15H2,1-6H3,(H,28,33)
• InChIKey: XEKHAQKAUYGFKZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 117.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955155) is tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(=O)N(C)CCc3ccccn3)oc(=O)c12.

What is the InChIKey of tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The InChIKey is XEKHAQKAUYGFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-16-18(28-24(33)35-25(2,3)4)10-11-19-21(16)22(32)34-23(27-19)30(6)15-20(31)29(5)14-12-17-9-7-8-13-26-17/h7-11,13H,12,14-15H2,1-6H3,(H,28,33).

What are the key properties of tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?

tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).