2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide

C25H35ClN4O4 — CID 22041622

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCCOC3CCNC3)c2=O)ccc1Cl
InChIInChI=1S/C25H35ClN4O4/c26-22-9-8-19(16-21(22)24(32)28-23(31)18-6-3-1-2-4-7-18)30-14-13-29(25(30)33)12-5-15-34-20-10-11-27-17-20/h8-9,13-14,16,18,20,23,27,31H,1-7,10-12,15,17H2,(H,28,32)
InChIKeyQYJZVYWAFKPCDV-UHFFFAOYSA-N
MW491.03 g/mol
LogP3.08
Rot. Bonds9

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide (PubChem CID 22041622) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide
PubChem CID22041622
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCCOC3CCNC3)c2=O)ccc1Cl
InChIInChI=1S/C25H35ClN4O4/c26-22-9-8-19(16-21(22)24(32)28-23(31)18-6-3-1-2-4-7-18)30-14-13-29(25(30)33)12-5-15-34-20-10-11-27-17-20/h8-9,13-14,16,18,20,23,27,31H,1-7,10-12,15,17H2,(H,28,32)
InChIKeyQYJZVYWAFKPCDV-UHFFFAOYSA-N
XLogP3.08
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide (CID 22041622) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide is O=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCCOC3CCNC3)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide?
The InChIKey is QYJZVYWAFKPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c26-22-9-8-19(16-21(22)24(32)28-23(31)18-6-3-1-2-4-7-18)30-14-13-29(25(30)33)12-5-15-34-20-10-11-27-17-20/h8-9,13-14,16,18,20,23,27,31H,1-7,10-12,15,17H2,(H,28,32).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide has a molecular weight of 491.03 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-pyrrolidin-3-yloxypropyl)imidazol-1-yl]benzamide is sourced from PubChem (CID 22041622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).