3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide

C27H31N3O3 — CID 124940397

IUPAC3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide
SMILESCOc1cc(C)c(CN2CCO[C@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)c(C)c1C
InChIInChI=1S/C27H31N3O3/c1-17-13-25(32-4)19(3)18(2)22(17)15-30-11-12-33-26(16-30)24-10-6-9-23(29-24)20-7-5-8-21(14-20)27(28)31/h5-10,13-14,26H,11-12,15-16H2,1-4H3,(H2,28,31)/t26-/m0/s1
InChIKeyAFYZUACHISNESY-SANMLTNESA-N
MW445.56 g/mol
LogP4.35
Rot. Bonds6

About 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide

3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide (PubChem CID 124940397) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide
PubChem CID124940397
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide
SMILESCOc1cc(C)c(CN2CCO[C@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)c(C)c1C
InChIInChI=1S/C27H31N3O3/c1-17-13-25(32-4)19(3)18(2)22(17)15-30-11-12-33-26(16-30)24-10-6-9-23(29-24)20-7-5-8-21(14-20)27(28)31/h5-10,13-14,26H,11-12,15-16H2,1-4H3,(H2,28,31)/t26-/m0/s1
InChIKeyAFYZUACHISNESY-SANMLTNESA-N
XLogP4.35
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide?
The IUPAC name of 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide (CID 124940397) is 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide is COc1cc(C)c(CN2CCO[C@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)c(C)c1C.
What is the InChIKey of 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide?
The InChIKey is AFYZUACHISNESY-SANMLTNESA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17-13-25(32-4)19(3)18(2)22(17)15-30-11-12-33-26(16-30)24-10-6-9-23(29-24)20-7-5-8-21(14-20)27(28)31/h5-10,13-14,26H,11-12,15-16H2,1-4H3,(H2,28,31)/t26-/m0/s1.
What are the key properties of 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide?
3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide has a molecular weight of 445.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2S)-4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]morpholin-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 124940397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).