4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

C19H30N4O2 — CID 72869677

IUPAC4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncccn1)C2
InChIInChI=1S/C19H30N4O2/c1-24-15-19-5-3-17(22-9-11-25-12-10-22)13-16(19)4-8-23(14-19)18-20-6-2-7-21-18/h2,6-7,16-17H,3-5,8-15H2,1H3/t16-,17-,19+/m1/s1
InChIKeyGOYPJWIIMUWXHB-LMMKCTJWSA-N
MW346.48 g/mol
LogP1.82
Rot. Bonds4

About 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 72869677) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.

Molecular Properties

Compound Name4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID72869677
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncccn1)C2
InChIInChI=1S/C19H30N4O2/c1-24-15-19-5-3-17(22-9-11-25-12-10-22)13-16(19)4-8-23(14-19)18-20-6-2-7-21-18/h2,6-7,16-17H,3-5,8-15H2,1H3/t16-,17-,19+/m1/s1
InChIKeyGOYPJWIIMUWXHB-LMMKCTJWSA-N
XLogP1.82
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The IUPAC name of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 72869677) is 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.
What is the SMILES notation for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The canonical SMILES for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncccn1)C2.
What is the InChIKey of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is GOYPJWIIMUWXHB-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-24-15-19-5-3-17(22-9-11-25-12-10-22)13-16(19)4-8-23(14-19)18-20-6-2-7-21-18/h2,6-7,16-17H,3-5,8-15H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine has a molecular weight of 346.48 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-pyrimidin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 72869677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).