N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C24H34N2O3 — CID 628808

IUPACN-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3nc4ccc3CCCCCCCCC4)(OC1=O)C2(C)C
InChIInChI=1S/C24H34N2O3/c1-22(2)23(3)15-16-24(22,29-21(23)28)20(27)26-19-17-11-9-7-5-4-6-8-10-12-18(25-19)14-13-17/h13-14H,4-12,15-16H2,1-3H3,(H,25,26,27)
InChIKeyLTAXGUGZCIDHIY-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.97
Rot. Bonds2

About N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 628808) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID628808
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC NameN-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3nc4ccc3CCCCCCCCC4)(OC1=O)C2(C)C
InChIInChI=1S/C24H34N2O3/c1-22(2)23(3)15-16-24(22,29-21(23)28)20(27)26-19-17-11-9-7-5-4-6-8-10-12-18(25-19)14-13-17/h13-14H,4-12,15-16H2,1-3H3,(H,25,26,27)
InChIKeyLTAXGUGZCIDHIY-UHFFFAOYSA-N
XLogP4.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 628808) is N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3nc4ccc3CCCCCCCCC4)(OC1=O)C2(C)C.
What is the InChIKey of N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is LTAXGUGZCIDHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-22(2)23(3)15-16-24(22,29-21(23)28)20(27)26-19-17-11-9-7-5-4-6-8-10-12-18(25-19)14-13-17/h13-14H,4-12,15-16H2,1-3H3,(H,25,26,27).
What are the key properties of N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-13-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 628808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).