[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone

C25H27N7O2 — CID 71565798

IUPAC[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
SMILESCc1cc(C(=O)N2[C@H](Cc3cccc(-n4nccn4)c3)COC[C@@H]2C)c(-n2nccn2)cc1C
InChIInChI=1S/C25H27N7O2/c1-17-11-23(24(12-18(17)2)32-28-9-10-29-32)25(33)30-19(3)15-34-16-22(30)14-20-5-4-6-21(13-20)31-26-7-8-27-31/h4-13,19,22H,14-16H2,1-3H3/t19-,22+/m0/s1
InChIKeyQBNJEFPDYRBZMY-SIKLNZKXSA-N
MW457.54 g/mol
LogP2.94
Rot. Bonds5

About [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone (PubChem CID 71565798) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
PubChem CID71565798
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
SMILESCc1cc(C(=O)N2[C@H](Cc3cccc(-n4nccn4)c3)COC[C@@H]2C)c(-n2nccn2)cc1C
InChIInChI=1S/C25H27N7O2/c1-17-11-23(24(12-18(17)2)32-28-9-10-29-32)25(33)30-19(3)15-34-16-22(30)14-20-5-4-6-21(13-20)31-26-7-8-27-31/h4-13,19,22H,14-16H2,1-3H3/t19-,22+/m0/s1
InChIKeyQBNJEFPDYRBZMY-SIKLNZKXSA-N
XLogP2.94
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone?
The IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone (CID 71565798) is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone?
The canonical SMILES for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone is Cc1cc(C(=O)N2[C@H](Cc3cccc(-n4nccn4)c3)COC[C@@H]2C)c(-n2nccn2)cc1C.
What is the InChIKey of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone?
The InChIKey is QBNJEFPDYRBZMY-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-17-11-23(24(12-18(17)2)32-28-9-10-29-32)25(33)30-19(3)15-34-16-22(30)14-20-5-4-6-21(13-20)31-26-7-8-27-31/h4-13,19,22H,14-16H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone?
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone has a molecular weight of 457.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 71565798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).