tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate

C24H42N2O2 — CID 143297705

IUPACtert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate
SMILESCCC(CCC(C)NC(=O)OC(C)(C)C)N1CC/C=C\C=C/C=C(\C)CCC1
InChIInChI=1S/C24H42N2O2/c1-7-22(17-16-21(3)25-23(27)28-24(4,5)6)26-18-12-10-8-9-11-14-20(2)15-13-19-26/h8-11,14,21-22H,7,12-13,15-19H2,1-6H3,(H,25,27)/b10-8-,11-9-,20-14+
InChIKeyPGIQKKXEZLWKCY-GDVVUDAGSA-N
MW390.61 g/mol
LogP6.00
Rot. Bonds6

About tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate

tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate (PubChem CID 143297705) has the molecular formula C24H42N2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate
PubChem CID143297705
Molecular FormulaC24H42N2O2
Molecular Weight390.61 g/mol
Exact Mass390.32
IUPAC Nametert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate
SMILESCCC(CCC(C)NC(=O)OC(C)(C)C)N1CC/C=C\C=C/C=C(\C)CCC1
InChIInChI=1S/C24H42N2O2/c1-7-22(17-16-21(3)25-23(27)28-24(4,5)6)26-18-12-10-8-9-11-14-20(2)15-13-19-26/h8-11,14,21-22H,7,12-13,15-19H2,1-6H3,(H,25,27)/b10-8-,11-9-,20-14+
InChIKeyPGIQKKXEZLWKCY-GDVVUDAGSA-N
XLogP6.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate (CID 143297705) is tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate is CCC(CCC(C)NC(=O)OC(C)(C)C)N1CC/C=C\C=C/C=C(\C)CCC1.
What is the InChIKey of tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate?
The InChIKey is PGIQKKXEZLWKCY-GDVVUDAGSA-N. The full InChI is InChI=1S/C24H42N2O2/c1-7-22(17-16-21(3)25-23(27)28-24(4,5)6)26-18-12-10-8-9-11-14-20(2)15-13-19-26/h8-11,14,21-22H,7,12-13,15-19H2,1-6H3,(H,25,27)/b10-8-,11-9-,20-14+.
What are the key properties of tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate?
tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate has a molecular weight of 390.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5E,7Z,9Z)-5-methyl-1-azacyclododeca-5,7,9-trien-1-yl]heptan-2-yl]carbamate is sourced from PubChem (CID 143297705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).