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

C29H30N4O3 — CID 123400642

IUPAC2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
SMILESCc1cc(C(CC(c2ccc(-c3nnc(C4CCOCC4)o3)cc2)c2ccccc2C)N=O)ccn1
InChIInChI=1S/C29H30N4O3/c1-19-5-3-4-6-25(19)26(18-27(33-34)24-11-14-30-20(2)17-24)21-7-9-22(10-8-21)28-31-32-29(36-28)23-12-15-35-16-13-23/h3-11,14,17,23,26-27H,12-13,15-16,18H2,1-2H3
InChIKeyHRGCALNQHXSBHR-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.67
Rot. Bonds8

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

2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole (PubChem CID 123400642) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
PubChem CID123400642
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
SMILESCc1cc(C(CC(c2ccc(-c3nnc(C4CCOCC4)o3)cc2)c2ccccc2C)N=O)ccn1
InChIInChI=1S/C29H30N4O3/c1-19-5-3-4-6-25(19)26(18-27(33-34)24-11-14-30-20(2)17-24)21-7-9-22(10-8-21)28-31-32-29(36-28)23-12-15-35-16-13-23/h3-11,14,17,23,26-27H,12-13,15-16,18H2,1-2H3
InChIKeyHRGCALNQHXSBHR-UHFFFAOYSA-N
XLogP6.67
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole (CID 123400642) is 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole is Cc1cc(C(CC(c2ccc(-c3nnc(C4CCOCC4)o3)cc2)c2ccccc2C)N=O)ccn1.
What is the InChIKey of 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The InChIKey is HRGCALNQHXSBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19-5-3-4-6-25(19)26(18-27(33-34)24-11-14-30-20(2)17-24)21-7-9-22(10-8-21)28-31-32-29(36-28)23-12-15-35-16-13-23/h3-11,14,17,23,26-27H,12-13,15-16,18H2,1-2H3.
What are the key properties of 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole has a molecular weight of 482.58 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 123400642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).