tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate

C28H30N4O5 — CID 170281316

IUPACtert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(C#N)Cc2ccc3c(c2)OCc2cc(C#N)ccc2-3)CCOCC1
InChIInChI=1S/C28H30N4O5/c1-27(2,3)37-26(34)32-28(8-10-35-11-9-28)25(33)31-21(16-30)13-18-4-7-23-22-6-5-19(15-29)12-20(22)17-36-24(23)14-18/h4-7,12,14,21H,8-11,13,17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyZWSSJLODJBBYQL-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate (PubChem CID 170281316) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
PubChem CID170281316
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Nametert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(C#N)Cc2ccc3c(c2)OCc2cc(C#N)ccc2-3)CCOCC1
InChIInChI=1S/C28H30N4O5/c1-27(2,3)37-26(34)32-28(8-10-35-11-9-28)25(33)31-21(16-30)13-18-4-7-23-22-6-5-19(15-29)12-20(22)17-36-24(23)14-18/h4-7,12,14,21H,8-11,13,17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyZWSSJLODJBBYQL-UHFFFAOYSA-N
XLogP3.74
TPSA133.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103173
tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103662
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 59568629
methyl (2S)-3-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171048780
4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide
CID 167103466
4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide
CID 167103193
CID 123960665
CID 123960665
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 91324927
tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate
CID 123419644
4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide
CID 167103644
3-(hydroxymethyl)-6H-benzo[c]chromene-8-carbonitrile
CID 167103423
tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate
CID 170282868

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate (CID 170281316) is tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC(C#N)Cc2ccc3c(c2)OCc2cc(C#N)ccc2-3)CCOCC1.
What is the InChIKey of tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?
The InChIKey is ZWSSJLODJBBYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-27(2,3)37-26(34)32-28(8-10-35-11-9-28)25(33)31-21(16-30)13-18-4-7-23-22-6-5-19(15-29)12-20(22)17-36-24(23)14-18/h4-7,12,14,21H,8-11,13,17H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 170281316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).