N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide

C27H36N2O4 — CID 142524296

IUPACN-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide
SMILESCC(=O)CCC(=O)N1CCC(Oc2cccc(C(=O)NCCC3CC4C=CCC3C4)c2)CC1
InChIInChI=1S/C27H36N2O4/c1-19(30)8-9-26(31)29-14-11-24(12-15-29)33-25-7-3-6-23(18-25)27(32)28-13-10-22-17-20-4-2-5-21(22)16-20/h2-4,6-7,18,20-22,24H,5,8-17H2,1H3,(H,28,32)
InChIKeySRMOKVWPUFIXPJ-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.15
Rot. Bonds9

About N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide

N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide (PubChem CID 142524296) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide
PubChem CID142524296
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide
SMILESCC(=O)CCC(=O)N1CCC(Oc2cccc(C(=O)NCCC3CC4C=CCC3C4)c2)CC1
InChIInChI=1S/C27H36N2O4/c1-19(30)8-9-26(31)29-14-11-24(12-15-29)33-25-7-3-6-23(18-25)27(32)28-13-10-22-17-20-4-2-5-21(22)16-20/h2-4,6-7,18,20-22,24H,5,8-17H2,1H3,(H,28,32)
InChIKeySRMOKVWPUFIXPJ-UHFFFAOYSA-N
XLogP4.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide (CID 142524296) is N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide is CC(=O)CCC(=O)N1CCC(Oc2cccc(C(=O)NCCC3CC4C=CCC3C4)c2)CC1.
What is the InChIKey of N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide?
The InChIKey is SRMOKVWPUFIXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-19(30)8-9-26(31)29-14-11-24(12-15-29)33-25-7-3-6-23(18-25)27(32)28-13-10-22-17-20-4-2-5-21(22)16-20/h2-4,6-7,18,20-22,24H,5,8-17H2,1H3,(H,28,32).
What are the key properties of N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide?
N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide has a molecular weight of 452.60 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-bicyclo[3.2.1]oct-2-enyl)ethyl]-3-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 142524296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).