2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide

C29H40N4O3 — CID 170026590

IUPAC2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)c1nn(C)c2c(C#CCOC3CCN(CC4CCCCC4)CC3)cccc12
InChIInChI=1S/C29H40N4O3/c1-30-29(35)26(14-7-19-34)27-25-13-6-11-23(28(25)32(2)31-27)12-8-20-36-24-15-17-33(18-16-24)21-22-9-4-3-5-10-22/h6,11,13,19,22,24,26H,3-5,7,9-10,14-18,20-21H2,1-2H3,(H,30,35)
InChIKeyVIQJXSOYHABBNA-UHFFFAOYSA-N
MW492.66 g/mol
LogP3.79
Rot. Bonds9

About 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide

2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide (PubChem CID 170026590) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
PubChem CID170026590
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)c1nn(C)c2c(C#CCOC3CCN(CC4CCCCC4)CC3)cccc12
InChIInChI=1S/C29H40N4O3/c1-30-29(35)26(14-7-19-34)27-25-13-6-11-23(28(25)32(2)31-27)12-8-20-36-24-15-17-33(18-16-24)21-22-9-4-3-5-10-22/h6,11,13,19,22,24,26H,3-5,7,9-10,14-18,20-21H2,1-2H3,(H,30,35)
InChIKeyVIQJXSOYHABBNA-UHFFFAOYSA-N
XLogP3.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide (CID 170026590) is 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)c1nn(C)c2c(C#CCOC3CCN(CC4CCCCC4)CC3)cccc12.
What is the InChIKey of 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?
The InChIKey is VIQJXSOYHABBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-30-29(35)26(14-7-19-34)27-25-13-6-11-23(28(25)32(2)31-27)12-8-20-36-24-15-17-33(18-16-24)21-22-9-4-3-5-10-22/h6,11,13,19,22,24,26H,3-5,7,9-10,14-18,20-21H2,1-2H3,(H,30,35).
What are the key properties of 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?
2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide has a molecular weight of 492.66 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170026590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).