tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate

C22H25NO3 — CID 176729861

IUPACtert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccc1CCc1ccc(c(C=O)c1)CC2
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-20-13-16-5-9-17-8-4-15(12-19(17)14-24)6-10-18(20)11-7-16/h4,7-8,11-14H,5-6,9-10H2,1-3H3,(H,23,25)
InChIKeyDWZVSLCYIXFLRQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate

tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate (PubChem CID 176729861) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate
PubChem CID176729861
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccc1CCc1ccc(c(C=O)c1)CC2
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-20-13-16-5-9-17-8-4-15(12-19(17)14-24)6-10-18(20)11-7-16/h4,7-8,11-14H,5-6,9-10H2,1-3H3,(H,23,25)
InChIKeyDWZVSLCYIXFLRQ-UHFFFAOYSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 84811557
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(3-formyl-4-methyl-1H-indol-7-yl)carbamate
CID 18752863
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
CID 130115138
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate?
The IUPAC name of tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate (CID 176729861) is tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate.
What is the SMILES notation for tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate?
The canonical SMILES for tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate is CC(C)(C)OC(=O)Nc1cc2ccc1CCc1ccc(c(C=O)c1)CC2.
What is the InChIKey of tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate?
The InChIKey is DWZVSLCYIXFLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-20-13-16-5-9-17-8-4-15(12-19(17)14-24)6-10-18(20)11-7-16/h4,7-8,11-14H,5-6,9-10H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate?
tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate has a molecular weight of 351.45 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate is sourced from PubChem (CID 176729861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).