2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole

C27H28N4O3 — CID 123347684

IUPAC2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole
SMILESCOCCc1nnc(-c2ccc([C@@H](CC(N=O)c3ccnc(C)c3)c3ccccc3C)cc2)o1
InChIInChI=1S/C27H28N4O3/c1-18-6-4-5-7-23(18)24(17-25(31-32)22-12-14-28-19(2)16-22)20-8-10-21(11-9-20)27-30-29-26(34-27)13-15-33-3/h4-12,14,16,24-25H,13,15,17H2,1-3H3/t24-,25?/m1/s1
InChIKeyFXCHQEDHBIPOCD-IKOFQBKESA-N
MW456.55 g/mol
LogP5.97
Rot. Bonds10

About 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole

2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole (PubChem CID 123347684) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole
PubChem CID123347684
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole
SMILESCOCCc1nnc(-c2ccc([C@@H](CC(N=O)c3ccnc(C)c3)c3ccccc3C)cc2)o1
InChIInChI=1S/C27H28N4O3/c1-18-6-4-5-7-23(18)24(17-25(31-32)22-12-14-28-19(2)16-22)20-8-10-21(11-9-20)27-30-29-26(34-27)13-15-33-3/h4-12,14,16,24-25H,13,15,17H2,1-3H3/t24-,25?/m1/s1
InChIKeyFXCHQEDHBIPOCD-IKOFQBKESA-N
XLogP5.97
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole (CID 123347684) is 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole is COCCc1nnc(-c2ccc([C@@H](CC(N=O)c3ccnc(C)c3)c3ccccc3C)cc2)o1.
What is the InChIKey of 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is FXCHQEDHBIPOCD-IKOFQBKESA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-6-4-5-7-23(18)24(17-25(31-32)22-12-14-28-19(2)16-22)20-8-10-21(11-9-20)27-30-29-26(34-27)13-15-33-3/h4-12,14,16,24-25H,13,15,17H2,1-3H3/t24-,25?/m1/s1.
What are the key properties of 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole?
2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 456.55 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 123347684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).