tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate

C24H28N2O2 — CID 173483368

IUPACtert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate
SMILESCC(CC1(C#N)c2ccccc2CCc2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N2O2/c1-17(26-22(27)28-23(2,3)4)15-24(16-25)20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)24/h5-12,17H,13-15H2,1-4H3,(H,26,27)
InChIKeyPNSRZZAELSKYEB-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate

tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate (PubChem CID 173483368) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate
PubChem CID173483368
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Nametert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate
SMILESCC(CC1(C#N)c2ccccc2CCc2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N2O2/c1-17(26-22(27)28-23(2,3)4)15-24(16-25)20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)24/h5-12,17H,13-15H2,1-4H3,(H,26,27)
InChIKeyPNSRZZAELSKYEB-UHFFFAOYSA-N
XLogP4.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate (CID 173483368) is tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate is CC(CC1(C#N)c2ccccc2CCc2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate?
The InChIKey is PNSRZZAELSKYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17(26-22(27)28-23(2,3)4)15-24(16-25)20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)24/h5-12,17H,13-15H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate?
tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate has a molecular weight of 376.50 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-2-yl]carbamate is sourced from PubChem (CID 173483368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).