[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid

C22H28N6O3 — CID 118453180

IUPAC[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
SMILESCNC(=O)CCCCCC(NC(=O)O)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1
InChIInChI=1S/C22H28N6O3/c1-23-20(29)7-5-3-4-6-18(26-22(30)31)21-24-14-19(25-21)16-10-8-15(9-11-16)17-12-13-28(2)27-17/h8-14,18,26H,3-7H2,1-2H3,(H,23,29)(H,24,25)(H,30,31)
InChIKeyIWGYSDNTGWIEEH-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.48
Rot. Bonds10

About [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid

[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid (PubChem CID 118453180) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid.

Molecular Properties

Compound Name[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
PubChem CID118453180
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
SMILESCNC(=O)CCCCCC(NC(=O)O)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1
InChIInChI=1S/C22H28N6O3/c1-23-20(29)7-5-3-4-6-18(26-22(30)31)21-24-14-19(25-21)16-10-8-15(9-11-16)17-12-13-28(2)27-17/h8-14,18,26H,3-7H2,1-2H3,(H,23,29)(H,24,25)(H,30,31)
InChIKeyIWGYSDNTGWIEEH-UHFFFAOYSA-N
XLogP3.48
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid?
The IUPAC name of [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid (CID 118453180) is [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid.
What is the SMILES notation for [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid?
The canonical SMILES for [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid is CNC(=O)CCCCCC(NC(=O)O)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1.
What is the InChIKey of [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid?
The InChIKey is IWGYSDNTGWIEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-23-20(29)7-5-3-4-6-18(26-22(30)31)21-24-14-19(25-21)16-10-8-15(9-11-16)17-12-13-28(2)27-17/h8-14,18,26H,3-7H2,1-2H3,(H,23,29)(H,24,25)(H,30,31).
What are the key properties of [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid?
[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid has a molecular weight of 424.51 g/mol, XLogP of 3.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid is sourced from PubChem (CID 118453180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).