1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide

C26H31N7O3 — CID 118458668

IUPAC1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide
SMILESCNC(=O)CCCCC[C@@H](NC(=O)c1cnn(C)c1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1
InChIInChI=1S/C26H31N7O3/c1-27-24(34)8-6-4-5-7-22(30-25(35)20-15-29-33(3)17-20)26-28-16-23(36-26)19-11-9-18(10-12-19)21-13-14-32(2)31-21/h9-17,22H,4-8H2,1-3H3,(H,27,34)(H,30,35)/t22-/m1/s1
InChIKeyGCQMEKGFLNOCFJ-JOCHJYFZSA-N
MW489.58 g/mol
LogP3.64
Rot. Bonds11

About 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide

1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide (PubChem CID 118458668) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide
PubChem CID118458668
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide
SMILESCNC(=O)CCCCC[C@@H](NC(=O)c1cnn(C)c1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1
InChIInChI=1S/C26H31N7O3/c1-27-24(34)8-6-4-5-7-22(30-25(35)20-15-29-33(3)17-20)26-28-16-23(36-26)19-11-9-18(10-12-19)21-13-14-32(2)31-21/h9-17,22H,4-8H2,1-3H3,(H,27,34)(H,30,35)/t22-/m1/s1
InChIKeyGCQMEKGFLNOCFJ-JOCHJYFZSA-N
XLogP3.64
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide (CID 118458668) is 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide is CNC(=O)CCCCC[C@@H](NC(=O)c1cnn(C)c1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1.
What is the InChIKey of 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide?
The InChIKey is GCQMEKGFLNOCFJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-27-24(34)8-6-4-5-7-22(30-25(35)20-15-29-33(3)17-20)26-28-16-23(36-26)19-11-9-18(10-12-19)21-13-14-32(2)31-21/h9-17,22H,4-8H2,1-3H3,(H,27,34)(H,30,35)/t22-/m1/s1.
What are the key properties of 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide?
1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118458668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).