N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine

C17H28N4O — CID 97402984

IUPACN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIInChI=1S/C17H28N4O/c1-20(9-10-22-2)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyUTFWPUZYBMVBRM-ARFHVFGLSA-N
MW304.44 g/mol
LogP1.91
Rot. Bonds6

About N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine

N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine (PubChem CID 97402984) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine
PubChem CID97402984
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIInChI=1S/C17H28N4O/c1-20(9-10-22-2)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyUTFWPUZYBMVBRM-ARFHVFGLSA-N
XLogP1.91
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine?
The IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine (CID 97402984) is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine is COCCN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine?
The InChIKey is UTFWPUZYBMVBRM-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H28N4O/c1-20(9-10-22-2)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine?
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine has a molecular weight of 304.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 97402984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).