2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide

C22H28N2O4 — CID 145196505

IUPAC2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide
SMILESCC1C=C2C(=O)O[C@@H]3CCC(C1)[C@]23OCc1ccc(NC(=O)C(C)(C)C)nc1
InChIInChI=1S/C22H28N2O4/c1-13-9-15-6-7-17-22(15,16(10-13)19(25)28-17)27-12-14-5-8-18(23-11-14)24-20(26)21(2,3)4/h5,8,10-11,13,15,17H,6-7,9,12H2,1-4H3,(H,23,24,26)/t13?,15?,17-,22+/m1/s1
InChIKeyWLWNVNWZFGPBFO-UFEKJPFHSA-N
MW384.48 g/mol
LogP3.62
Rot. Bonds4

About 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide

2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide (PubChem CID 145196505) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide
PubChem CID145196505
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide
SMILESCC1C=C2C(=O)O[C@@H]3CCC(C1)[C@]23OCc1ccc(NC(=O)C(C)(C)C)nc1
InChIInChI=1S/C22H28N2O4/c1-13-9-15-6-7-17-22(15,16(10-13)19(25)28-17)27-12-14-5-8-18(23-11-14)24-20(26)21(2,3)4/h5,8,10-11,13,15,17H,6-7,9,12H2,1-4H3,(H,23,24,26)/t13?,15?,17-,22+/m1/s1
InChIKeyWLWNVNWZFGPBFO-UFEKJPFHSA-N
XLogP3.62
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide (CID 145196505) is 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide is CC1C=C2C(=O)O[C@@H]3CCC(C1)[C@]23OCc1ccc(NC(=O)C(C)(C)C)nc1.
What is the InChIKey of 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide?
The InChIKey is WLWNVNWZFGPBFO-UFEKJPFHSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-13-9-15-6-7-17-22(15,16(10-13)19(25)28-17)27-12-14-5-8-18(23-11-14)24-20(26)21(2,3)4/h5,8,10-11,13,15,17H,6-7,9,12H2,1-4H3,(H,23,24,26)/t13?,15?,17-,22+/m1/s1.
What are the key properties of 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide?
2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide has a molecular weight of 384.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[[(4R,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]oxymethyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 145196505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).