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

C26H33N5O5 — CID 15955088

IUPACtert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)N(CC(C)C)c1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccn1
InChIInChI=1S/C26H33N5O5/c1-8-30(20-11-9-10-14-27-20)25(34)31(15-16(2)3)23-28-19-13-12-18(17(4)21(19)22(32)35-23)29-24(33)36-26(5,6)7/h9-14,16H,8,15H2,1-7H3,(H,29,33)
InChIKeyNZFYRWMWJVTMPI-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.35
Rot. Bonds6

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

tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955088) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
PubChem CID15955088
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Nametert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)N(CC(C)C)c1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccn1
InChIInChI=1S/C26H33N5O5/c1-8-30(20-11-9-10-14-27-20)25(34)31(15-16(2)3)23-28-19-13-12-18(17(4)21(19)22(32)35-23)29-24(33)36-26(5,6)7/h9-14,16H,8,15H2,1-7H3,(H,29,33)
InChIKeyNZFYRWMWJVTMPI-UHFFFAOYSA-N
XLogP5.35
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 15955090
tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 15955063
tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate
CID 15955223
tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 15955075
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
tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 15955105
tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopentyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 15955143
tert-butyl N-[2-[[1-[ethyl(pyridin-4-yl)carbamoyl]cyclohexyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 15955145
tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate
CID 15283175
tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 90890926
tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 70095922
tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 15955151

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955088) is tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is CCN(C(=O)N(CC(C)C)c1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccn1.
What is the InChIKey of tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is NZFYRWMWJVTMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-8-30(20-11-9-10-14-27-20)25(34)31(15-16(2)3)23-28-19-13-12-18(17(4)21(19)22(32)35-23)29-24(33)36-26(5,6)7/h9-14,16H,8,15H2,1-7H3,(H,29,33).
What are the key properties of tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).