[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone

C25H25N5O2 — CID 71565875

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3cccc3)c2)c1
InChIInChI=1S/C25H25N5O2/c1-19-7-8-24(30-26-9-10-27-30)23(15-19)25(31)29-13-14-32-18-22(29)17-20-5-4-6-21(16-20)28-11-2-3-12-28/h2-12,15-16,22H,13-14,17-18H2,1H3/t22-/m1/s1
InChIKeyHBIJQRRDMMOOSE-JOCHJYFZSA-N
MW427.51 g/mol
LogP3.45
Rot. Bonds5

About [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone (PubChem CID 71565875) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone
PubChem CID71565875
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3cccc3)c2)c1
InChIInChI=1S/C25H25N5O2/c1-19-7-8-24(30-26-9-10-27-30)23(15-19)25(31)29-13-14-32-18-22(29)17-20-5-4-6-21(16-20)28-11-2-3-12-28/h2-12,15-16,22H,13-14,17-18H2,1H3/t22-/m1/s1
InChIKeyHBIJQRRDMMOOSE-JOCHJYFZSA-N
XLogP3.45
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone (CID 71565875) is [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3cccc3)c2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone?
The InChIKey is HBIJQRRDMMOOSE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-19-7-8-24(30-26-9-10-27-30)23(15-19)25(31)29-13-14-32-18-22(29)17-20-5-4-6-21(16-20)28-11-2-3-12-28/h2-12,15-16,22H,13-14,17-18H2,1H3/t22-/m1/s1.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone has a molecular weight of 427.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 71565875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).