2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide

C31H47N5O3 — CID 167682135

IUPAC2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide
SMILESCC(=O)c1nn(CC(=O)N(C)C2CCCCCCCCCCNC2=O)c2ccc(NCC3CCCCC3)cc12
InChIInChI=1S/C31H47N5O3/c1-23(37)30-26-20-25(33-21-24-14-10-9-11-15-24)17-18-27(26)36(34-30)22-29(38)35(2)28-16-12-7-5-3-4-6-8-13-19-32-31(28)39/h17-18,20,24,28,33H,3-16,19,21-22H2,1-2H3,(H,32,39)
InChIKeyHRANLUFRMFMRGI-UHFFFAOYSA-N
MW537.75 g/mol
LogP5.70
Rot. Bonds7

About 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide

2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide (PubChem CID 167682135) has the molecular formula C31H47N5O3 and a molecular weight of 537.75 g/mol. Its IUPAC name is 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide
PubChem CID167682135
Molecular FormulaC31H47N5O3
Molecular Weight537.75 g/mol
Exact Mass537.37
IUPAC Name2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide
SMILESCC(=O)c1nn(CC(=O)N(C)C2CCCCCCCCCCNC2=O)c2ccc(NCC3CCCCC3)cc12
InChIInChI=1S/C31H47N5O3/c1-23(37)30-26-20-25(33-21-24-14-10-9-11-15-24)17-18-27(26)36(34-30)22-29(38)35(2)28-16-12-7-5-3-4-6-8-13-19-32-31(28)39/h17-18,20,24,28,33H,3-16,19,21-22H2,1-2H3,(H,32,39)
InChIKeyHRANLUFRMFMRGI-UHFFFAOYSA-N
XLogP5.70
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-indazol-1-yl-N-methyl-N-(2-oxoazepan-3-yl)acetamide
CID 154800335
2-[3-acetyl-5-(2-methyl-1,4-dihydropyrimidin-5-yl)indazol-1-yl]-N-[(4S)-18-bromo-3-oxo-2,19-diazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]-N-methylacetamide
CID 166041258
N-methyl-2-[2-[2-[methyl-(2-oxoazepan-3-yl)amino]-2-oxoethoxy]ethoxy]-N-(2-oxoazepan-3-yl)acetamide
CID 166196584
2-(2-ethylphenyl)-N-methyl-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 100655756
N-[3-acetyl-1-[2-[cyclopropyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazol-5-yl]-2-cyclopropylacetamide
CID 170074528
N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide
CID 134192251
2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 126623374
4-(cyclopentylmethylamino)-N,N-dimethylpyridine-2-carboxamide
CID 43517479
2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 126623404
N-[5-(cyclohexylmethylamino)-2-fluorophenyl]acetamide
CID 54862921
1-N-(cycloheptylmethyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376208
4-(cyclohexylmethylamino)-1H-pyridazin-6-one
CID 114391944

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide?
The IUPAC name of 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide (CID 167682135) is 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide.
What is the SMILES notation for 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide?
The canonical SMILES for 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide is CC(=O)c1nn(CC(=O)N(C)C2CCCCCCCCCCNC2=O)c2ccc(NCC3CCCCC3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide?
The InChIKey is HRANLUFRMFMRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O3/c1-23(37)30-26-20-25(33-21-24-14-10-9-11-15-24)17-18-27(26)36(34-30)22-29(38)35(2)28-16-12-7-5-3-4-6-8-13-19-32-31(28)39/h17-18,20,24,28,33H,3-16,19,21-22H2,1-2H3,(H,32,39).
What are the key properties of 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide?
2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide has a molecular weight of 537.75 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(cyclohexylmethylamino)indazol-1-yl]-N-methyl-N-(2-oxo-azacyclotridec-3-yl)acetamide is sourced from PubChem (CID 167682135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).