4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine

C18H28N4O2 — CID 97402964

IUPAC4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine
SMILESCOc1cc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)ncn1
InChIInChI=1S/C18H28N4O2/c1-23-18-9-17(19-13-20-18)22-11-15-4-2-3-14(16(15)12-22)10-21-5-7-24-8-6-21/h9,13-16H,2-8,10-12H2,1H3/t14-,15+,16+/m0/s1
InChIKeyYXISEBFDKKIXAE-ARFHVFGLSA-N
MW332.45 g/mol
LogP1.67
Rot. Bonds4

About 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine

4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine (PubChem CID 97402964) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine
PubChem CID97402964
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine
SMILESCOc1cc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)ncn1
InChIInChI=1S/C18H28N4O2/c1-23-18-9-17(19-13-20-18)22-11-15-4-2-3-14(16(15)12-22)10-21-5-7-24-8-6-21/h9,13-16H,2-8,10-12H2,1H3/t14-,15+,16+/m0/s1
InChIKeyYXISEBFDKKIXAE-ARFHVFGLSA-N
XLogP1.67
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine?
The IUPAC name of 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine (CID 97402964) is 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine?
The canonical SMILES for 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine is COc1cc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)ncn1.
What is the InChIKey of 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine?
The InChIKey is YXISEBFDKKIXAE-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-23-18-9-17(19-13-20-18)22-11-15-4-2-3-14(16(15)12-22)10-21-5-7-24-8-6-21/h9,13-16H,2-8,10-12H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine?
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine has a molecular weight of 332.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine is sourced from PubChem (CID 97402964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).