2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide

C26H37ClN4O4 — CID 22041613

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCCOC3CCNCC3)c2=O)ccc1Cl
InChIInChI=1S/C26H37ClN4O4/c27-23-9-8-20(18-22(23)25(33)29-24(32)19-6-3-1-2-4-7-19)31-16-15-30(26(31)34)14-5-17-35-21-10-12-28-13-11-21/h8-9,15-16,18-19,21,24,28,32H,1-7,10-14,17H2,(H,29,33)
InChIKeySIUVOTDQVCJLLT-UHFFFAOYSA-N
MW505.06 g/mol
LogP3.47
Rot. Bonds9

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide (PubChem CID 22041613) has the molecular formula C26H37ClN4O4 and a molecular weight of 505.06 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide
PubChem CID22041613
Molecular FormulaC26H37ClN4O4
Molecular Weight505.06 g/mol
Exact Mass504.25
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCCOC3CCNCC3)c2=O)ccc1Cl
InChIInChI=1S/C26H37ClN4O4/c27-23-9-8-20(18-22(23)25(33)29-24(32)19-6-3-1-2-4-7-19)31-16-15-30(26(31)34)14-5-17-35-21-10-12-28-13-11-21/h8-9,15-16,18-19,21,24,28,32H,1-7,10-14,17H2,(H,29,33)
InChIKeySIUVOTDQVCJLLT-UHFFFAOYSA-N
XLogP3.47
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.06
LogP ≤ 53.47
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-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide (CID 22041613) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide is O=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCCOC3CCNCC3)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide?
The InChIKey is SIUVOTDQVCJLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O4/c27-23-9-8-20(18-22(23)25(33)29-24(32)19-6-3-1-2-4-7-19)31-16-15-30(26(31)34)14-5-17-35-21-10-12-28-13-11-21/h8-9,15-16,18-19,21,24,28,32H,1-7,10-14,17H2,(H,29,33).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide has a molecular weight of 505.06 g/mol, XLogP of 3.47, 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-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide is sourced from PubChem (CID 22041613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).