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

C20H30ClN3O2 — CID 72843000

IUPAC4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccc(Cl)cn1)C2
InChIInChI=1S/C20H30ClN3O2/c1-25-15-20-6-4-18(23-8-10-26-11-9-23)12-16(20)5-7-24(14-20)19-3-2-17(21)13-22-19/h2-3,13,16,18H,4-12,14-15H2,1H3/t16-,18-,20+/m1/s1
InChIKeyFJQHMGANFVZMDT-POAQFYNOSA-N
MW379.93 g/mol
LogP3.08
Rot. Bonds4

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

4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 72843000) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.

Molecular Properties

Compound Name4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID72843000
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccc(Cl)cn1)C2
InChIInChI=1S/C20H30ClN3O2/c1-25-15-20-6-4-18(23-8-10-26-11-9-23)12-16(20)5-7-24(14-20)19-3-2-17(21)13-22-19/h2-3,13,16,18H,4-12,14-15H2,1H3/t16-,18-,20+/m1/s1
InChIKeyFJQHMGANFVZMDT-POAQFYNOSA-N
XLogP3.08
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-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)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The IUPAC name of 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 72843000) is 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.
What is the SMILES notation for 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The canonical SMILES for 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccc(Cl)cn1)C2.
What is the InChIKey of 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is FJQHMGANFVZMDT-POAQFYNOSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-25-15-20-6-4-18(23-8-10-26-11-9-23)12-16(20)5-7-24(14-20)19-3-2-17(21)13-22-19/h2-3,13,16,18H,4-12,14-15H2,1H3/t16-,18-,20+/m1/s1.
What are the key properties of 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine has a molecular weight of 379.93 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 72843000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).