N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide

C27H32N6O2 — CID 162059405

IUPACN-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cn1ccc(C)n1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C27H32N6O2/c1-3-23(34)7-5-4-6-8-24(30-26(35)18-33-14-12-19(2)32-33)27-29-17-25(31-27)21-10-9-20-11-13-28-16-22(20)15-21/h9-17,24H,3-8,18H2,1-2H3,(H,29,31)(H,30,35)/t24-/m0/s1
InChIKeyYZPYFSOJTJMDJS-DEOSSOPVSA-N
MW472.59 g/mol
LogP4.92
Rot. Bonds12

About N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide

N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide (PubChem CID 162059405) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide
PubChem CID162059405
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC NameN-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cn1ccc(C)n1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C27H32N6O2/c1-3-23(34)7-5-4-6-8-24(30-26(35)18-33-14-12-19(2)32-33)27-29-17-25(31-27)21-10-9-20-11-13-28-16-22(20)15-21/h9-17,24H,3-8,18H2,1-2H3,(H,29,31)(H,30,35)/t24-/m0/s1
InChIKeyYZPYFSOJTJMDJS-DEOSSOPVSA-N
XLogP4.92
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate
CID 147700439
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide
CID 147998160
2-(2,2-dimethylhydrazinyl)-2-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]propanamide
CID 141254987
methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
CID 171928720
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
CID 87331607
4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
CID 118453191
1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
CID 171928698
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928322
(7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 90149342
N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-1,3-thiazole-5-carboxamide
CID 159001267
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 141255004
2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid
CID 166729453

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide (CID 162059405) is N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide is CCC(=O)CCCCC[C@H](NC(=O)Cn1ccc(C)n1)c1ncc(-c2ccc3ccncc3c2)[nH]1.
What is the InChIKey of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide?
The InChIKey is YZPYFSOJTJMDJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-3-23(34)7-5-4-6-8-24(30-26(35)18-33-14-12-19(2)32-33)27-29-17-25(31-27)21-10-9-20-11-13-28-16-22(20)15-21/h9-17,24H,3-8,18H2,1-2H3,(H,29,31)(H,30,35)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide?
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide has a molecular weight of 472.59 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 162059405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).