tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate

C27H32N2O2 — CID 10158888

IUPACtert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C27H32N2O2/c1-27(2,3)31-26(30)28-16-19-29-17-14-22(15-18-29)25-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)25/h4-13H,14-19H2,1-3H3,(H,28,30)
InChIKeyLSQHPLKMTKKOCM-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.59
Rot. Bonds3

About tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate (PubChem CID 10158888) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate
PubChem CID10158888
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Nametert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C27H32N2O2/c1-27(2,3)31-26(30)28-16-19-29-17-14-22(15-18-29)25-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)25/h4-13H,14-19H2,1-3H3,(H,28,30)
InChIKeyLSQHPLKMTKKOCM-UHFFFAOYSA-N
XLogP5.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate (CID 10158888) is tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate?
The InChIKey is LSQHPLKMTKKOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-27(2,3)31-26(30)28-16-19-29-17-14-22(15-18-29)25-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)25/h4-13H,14-19H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate has a molecular weight of 416.57 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 10158888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).