4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C32H38N2O6 — CID 4861560

IUPAC4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCN(C(=O)C34CCC(C)(C(=O)O3)C4(C)C)c3cccc4ccccc34)(OC1=O)C2(C)C
InChIInChI=1S/C32H38N2O6/c1-27(2)29(5)14-16-31(27,39-25(29)37)23(35)33-18-19-34(22-13-9-11-20-10-7-8-12-21(20)22)24(36)32-17-15-30(6,26(38)40-32)28(32,3)4/h7-13H,14-19H2,1-6H3,(H,33,35)
InChIKeyWHIHLKVFXHRLER-UHFFFAOYSA-N
MW546.66 g/mol
LogP4.53
Rot. Bonds6

About 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4861560) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4861560
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCN(C(=O)C34CCC(C)(C(=O)O3)C4(C)C)c3cccc4ccccc34)(OC1=O)C2(C)C
InChIInChI=1S/C32H38N2O6/c1-27(2)29(5)14-16-31(27,39-25(29)37)23(35)33-18-19-34(22-13-9-11-20-10-7-8-12-21(20)22)24(36)32-17-15-30(6,26(38)40-32)28(32,3)4/h7-13H,14-19H2,1-6H3,(H,33,35)
InChIKeyWHIHLKVFXHRLER-UHFFFAOYSA-N
XLogP4.53
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-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 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4861560) is 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)NCCN(C(=O)C34CCC(C)(C(=O)O3)C4(C)C)c3cccc4ccccc34)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is WHIHLKVFXHRLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-27(2)29(5)14-16-31(27,39-25(29)37)23(35)33-18-19-34(22-13-9-11-20-10-7-8-12-21(20)22)24(36)32-17-15-30(6,26(38)40-32)28(32,3)4/h7-13H,14-19H2,1-6H3,(H,33,35).
What are the key properties of 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4861560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).