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

IUPACtert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(=O)N(C)CCc3ccccn3)oc(=O)c12
InChIInChI=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)
InChIKeyXEKHAQKAUYGFKZ-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.38
Rot. Bonds7

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 Nametert-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 CID15955155
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Nametert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(=O)N(C)CCc3ccccn3)oc(=O)c12
InChIInChI=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)
InChIKeyXEKHAQKAUYGFKZ-UHFFFAOYSA-N
XLogP3.38
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).