N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide

C29H39NO3 — CID 124767976

IUPACN-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@H]2CN(C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)c1ccccc1
InChIInChI=1S/C29H39NO3/c1-26(2)21-12-14-28(26,5)23(31)19(21)16-30(25(33)18-10-8-7-9-11-18)17-20-22-13-15-29(6,24(20)32)27(22,3)4/h7-11,19-22H,12-17H2,1-6H3/t19-,20-,21-,22+,28+,29+/m0/s1
InChIKeyJJYPPLLEFKACEV-VOPJWOGISA-N
MW449.64 g/mol
LogP5.41
Rot. Bonds5

About N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide

N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide (PubChem CID 124767976) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide
PubChem CID124767976
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC NameN-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@H]2CN(C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)c1ccccc1
InChIInChI=1S/C29H39NO3/c1-26(2)21-12-14-28(26,5)23(31)19(21)16-30(25(33)18-10-8-7-9-11-18)17-20-22-13-15-29(6,24(20)32)27(22,3)4/h7-11,19-22H,12-17H2,1-6H3/t19-,20-,21-,22+,28+,29+/m0/s1
InChIKeyJJYPPLLEFKACEV-VOPJWOGISA-N
XLogP5.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide?
The IUPAC name of N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide (CID 124767976) is N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide.
What is the SMILES notation for N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide?
The canonical SMILES for N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide is CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@H]2CN(C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)c1ccccc1.
What is the InChIKey of N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide?
The InChIKey is JJYPPLLEFKACEV-VOPJWOGISA-N. The full InChI is InChI=1S/C29H39NO3/c1-26(2)21-12-14-28(26,5)23(31)19(21)16-30(25(33)18-10-8-7-9-11-18)17-20-22-13-15-29(6,24(20)32)27(22,3)4/h7-11,19-22H,12-17H2,1-6H3/t19-,20-,21-,22+,28+,29+/m0/s1.
What are the key properties of N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide?
N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide has a molecular weight of 449.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide is sourced from PubChem (CID 124767976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).