(2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine

C23H30ClN3O4 — CID 29257826

IUPAC(2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine
SMILESCc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1
InChIInChI=1S/C23H30ClN3O4/c1-14-10-27(11-15(2)30-14)17-4-6-26(7-5-17)12-20-16(3)31-23(25-20)18-8-21-22(9-19(18)24)29-13-28-21/h8-9,14-15,17H,4-7,10-13H2,1-3H3/t14-,15+
InChIKeyRAPDGIJGJVMKRN-GASCZTMLSA-N
MW447.96 g/mol
LogP4.11
Rot. Bonds4

About (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine

(2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 29257826) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine
PubChem CID29257826
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name(2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine
SMILESCc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1
InChIInChI=1S/C23H30ClN3O4/c1-14-10-27(11-15(2)30-14)17-4-6-26(7-5-17)12-20-16(3)31-23(25-20)18-8-21-22(9-19(18)24)29-13-28-21/h8-9,14-15,17H,4-7,10-13H2,1-3H3/t14-,15+
InChIKeyRAPDGIJGJVMKRN-GASCZTMLSA-N
XLogP4.11
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine (CID 29257826) is (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine is Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1.
What is the InChIKey of (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is RAPDGIJGJVMKRN-GASCZTMLSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-14-10-27(11-15(2)30-14)17-4-6-26(7-5-17)12-20-16(3)31-23(25-20)18-8-21-22(9-19(18)24)29-13-28-21/h8-9,14-15,17H,4-7,10-13H2,1-3H3/t14-,15+.
What are the key properties of (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine?
(2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 447.96 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 29257826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).