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

C20H33ClN4O2 — CID 72908384

IUPAC4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(CCn1cc(Cl)cn1)C2
InChIInChI=1S/C20H33ClN4O2/c1-26-16-20-4-2-19(24-8-10-27-11-9-24)12-17(20)3-5-23(15-20)6-7-25-14-18(21)13-22-25/h13-14,17,19H,2-12,15-16H2,1H3/t17-,19-,20+/m1/s1
InChIKeyAYIPLSUXMAPFPM-RLLQIKCJSA-N
MW396.96 g/mol
LogP2.38
Rot. Bonds6

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

4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 72908384) has the molecular formula C20H33ClN4O2 and a molecular weight of 396.96 g/mol. Its IUPAC name is 4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.

Molecular Properties

Compound Name4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID72908384
Molecular FormulaC20H33ClN4O2
Molecular Weight396.96 g/mol
Exact Mass396.23
IUPAC Name4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(CCn1cc(Cl)cn1)C2
InChIInChI=1S/C20H33ClN4O2/c1-26-16-20-4-2-19(24-8-10-27-11-9-24)12-17(20)3-5-23(15-20)6-7-25-14-18(21)13-22-25/h13-14,17,19H,2-12,15-16H2,1H3/t17-,19-,20+/m1/s1
InChIKeyAYIPLSUXMAPFPM-RLLQIKCJSA-N
XLogP2.38
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-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-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The IUPAC name of 4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 72908384) is 4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-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-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The canonical SMILES for 4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-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(CCn1cc(Cl)cn1)C2.
What is the InChIKey of 4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is AYIPLSUXMAPFPM-RLLQIKCJSA-N. The full InChI is InChI=1S/C20H33ClN4O2/c1-26-16-20-4-2-19(24-8-10-27-11-9-24)12-17(20)3-5-23(15-20)6-7-25-14-18(21)13-22-25/h13-14,17,19H,2-12,15-16H2,1H3/t17-,19-,20+/m1/s1.
What are the key properties of 4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine has a molecular weight of 396.96 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 72908384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).