4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C25H31N3O6 — CID 2951054

IUPAC4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)n3)(OC1=O)C2(C)C
InChIInChI=1S/C25H31N3O6/c1-20(2)22(5)10-12-24(20,33-18(22)31)16(29)27-14-8-7-9-15(26-14)28-17(30)25-13-11-23(6,19(32)34-25)21(25,3)4/h7-9H,10-13H2,1-6H3,(H2,26,27,28,29,30)
InChIKeyLBALLYYZMFFFMB-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.20
Rot. Bonds4

About 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2951054) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2951054
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)n3)(OC1=O)C2(C)C
InChIInChI=1S/C25H31N3O6/c1-20(2)22(5)10-12-24(20,33-18(22)31)16(29)27-14-8-7-9-15(26-14)28-17(30)25-13-11-23(6,19(32)34-25)21(25,3)4/h7-9H,10-13H2,1-6H3,(H2,26,27,28,29,30)
InChIKeyLBALLYYZMFFFMB-UHFFFAOYSA-N
XLogP3.20
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-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-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2951054) is 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)n3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is LBALLYYZMFFFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-20(2)22(5)10-12-24(20,33-18(22)31)16(29)27-14-8-7-9-15(26-14)28-17(30)25-13-11-23(6,19(32)34-25)21(25,3)4/h7-9H,10-13H2,1-6H3,(H2,26,27,28,29,30).
What are the key properties of 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-[6-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2951054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).