(2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine

C29H43N3O2 — CID 66994717

IUPAC(2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine
SMILESCCc1cccc(CC)c1-c1cc(OC2CCN(CC)C2)c(CN2C[C@@H](C)O[C@H](C)C2)c(C)n1
InChIInChI=1S/C29H43N3O2/c1-7-23-11-10-12-24(8-2)29(23)27-15-28(34-25-13-14-31(9-3)18-25)26(22(6)30-27)19-32-16-20(4)33-21(5)17-32/h10-12,15,20-21,25H,7-9,13-14,16-19H2,1-6H3/t20-,21-,25?/m1/s1
InChIKeyKHCAEKYNWSGJQT-NFQZSHQESA-N
MW465.68 g/mol
LogP5.26
Rot. Bonds8

About (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine

(2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine (PubChem CID 66994717) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine
PubChem CID66994717
Molecular FormulaC29H43N3O2
Molecular Weight465.68 g/mol
Exact Mass465.34
IUPAC Name(2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine
SMILESCCc1cccc(CC)c1-c1cc(OC2CCN(CC)C2)c(CN2C[C@@H](C)O[C@H](C)C2)c(C)n1
InChIInChI=1S/C29H43N3O2/c1-7-23-11-10-12-24(8-2)29(23)27-15-28(34-25-13-14-31(9-3)18-25)26(22(6)30-27)19-32-16-20(4)33-21(5)17-32/h10-12,15,20-21,25H,7-9,13-14,16-19H2,1-6H3/t20-,21-,25?/m1/s1
InChIKeyKHCAEKYNWSGJQT-NFQZSHQESA-N
XLogP5.26
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine (CID 66994717) is (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine is CCc1cccc(CC)c1-c1cc(OC2CCN(CC)C2)c(CN2C[C@@H](C)O[C@H](C)C2)c(C)n1.
What is the InChIKey of (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine?
The InChIKey is KHCAEKYNWSGJQT-NFQZSHQESA-N. The full InChI is InChI=1S/C29H43N3O2/c1-7-23-11-10-12-24(8-2)29(23)27-15-28(34-25-13-14-31(9-3)18-25)26(22(6)30-27)19-32-16-20(4)33-21(5)17-32/h10-12,15,20-21,25H,7-9,13-14,16-19H2,1-6H3/t20-,21-,25?/m1/s1.
What are the key properties of (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine?
(2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine has a molecular weight of 465.68 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[[6-(2,6-diethylphenyl)-4-(1-ethylpyrrolidin-3-yl)oxy-2-methyl-3-pyridinyl]methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 66994717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).