4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile

C27H28N4O3 — CID 90030114

IUPAC4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2(O)CCOCC2)[nH]c1C
InChIInChI=1S/C27H28N4O3/c1-17-3-6-21(25(32)31-15-22(16-31)20-7-4-19(14-28)5-8-20)13-23(17)24-18(2)29-26(30-24)27(33)9-11-34-12-10-27/h3-8,13,22,33H,9-12,15-16H2,1-2H3,(H,29,30)
InChIKeyKIBIWGKUVJNFQK-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.80
Rot. Bonds4

About 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90030114) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID90030114
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2(O)CCOCC2)[nH]c1C
InChIInChI=1S/C27H28N4O3/c1-17-3-6-21(25(32)31-15-22(16-31)20-7-4-19(14-28)5-8-20)13-23(17)24-18(2)29-26(30-24)27(33)9-11-34-12-10-27/h3-8,13,22,33H,9-12,15-16H2,1-2H3,(H,29,30)
InChIKeyKIBIWGKUVJNFQK-UHFFFAOYSA-N
XLogP3.80
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile (CID 90030114) is 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile is Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2(O)CCOCC2)[nH]c1C.
What is the InChIKey of 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is KIBIWGKUVJNFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17-3-6-21(25(32)31-15-22(16-31)20-7-4-19(14-28)5-8-20)13-23(17)24-18(2)29-26(30-24)27(33)9-11-34-12-10-27/h3-8,13,22,33H,9-12,15-16H2,1-2H3,(H,29,30).
What are the key properties of 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 456.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90030114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).