5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide

C25H35ClN4O5 — CID 22041631

IUPAC5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESCc1cn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c(=O)n1CC(O)COC1CNC1
InChIInChI=1S/C25H35ClN4O5/c1-17-13-30(24(33)29(17)14-19(31)15-35-20-11-27-12-20)18-6-7-22(26)21(10-18)23(32)28-16-25(34)8-4-2-3-5-9-25/h6-7,10,13,19-20,27,31,34H,2-5,8-9,11-12,14-16H2,1H3,(H,28,32)
InChIKeyCDEUMNZFIWRJEU-UHFFFAOYSA-N
MW507.03 g/mol
LogP1.77
Rot. Bonds9

About 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide

5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 22041631) has the molecular formula C25H35ClN4O5 and a molecular weight of 507.03 g/mol. Its IUPAC name is 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID22041631
Molecular FormulaC25H35ClN4O5
Molecular Weight507.03 g/mol
Exact Mass506.23
IUPAC Name5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESCc1cn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c(=O)n1CC(O)COC1CNC1
InChIInChI=1S/C25H35ClN4O5/c1-17-13-30(24(33)29(17)14-19(31)15-35-20-11-27-12-20)18-6-7-22(26)21(10-18)23(32)28-16-25(34)8-4-2-3-5-9-25/h6-7,10,13,19-20,27,31,34H,2-5,8-9,11-12,14-16H2,1H3,(H,28,32)
InChIKeyCDEUMNZFIWRJEU-UHFFFAOYSA-N
XLogP1.77
TPSA117.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide (CID 22041631) is 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide is Cc1cn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c(=O)n1CC(O)COC1CNC1.
What is the InChIKey of 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is CDEUMNZFIWRJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O5/c1-17-13-30(24(33)29(17)14-19(31)15-35-20-11-27-12-20)18-6-7-22(26)21(10-18)23(32)28-16-25(34)8-4-2-3-5-9-25/h6-7,10,13,19-20,27,31,34H,2-5,8-9,11-12,14-16H2,1H3,(H,28,32).
What are the key properties of 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide?
5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 507.03 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(azetidin-3-yloxy)-2-hydroxypropyl]-4-methyl-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 22041631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).