N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride

C25H39ClN4O — CID 21252893

IUPACN-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
SMILESCC(C)n1nc(C(=O)NCC2CCN(CCC3CCCCC3)CC2)c2ccccc21.Cl
InChIInChI=1S/C25H38N4O.ClH/c1-19(2)29-23-11-7-6-10-22(23)24(27-29)25(30)26-18-21-13-16-28(17-14-21)15-12-20-8-4-3-5-9-20;/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3,(H,26,30);1H
InChIKeyBHIAJFATFHBQKD-UHFFFAOYSA-N
MW447.07 g/mol
LogP5.45
Rot. Bonds7

About N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride

N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride (PubChem CID 21252893) has the molecular formula C25H39ClN4O and a molecular weight of 447.07 g/mol. Its IUPAC name is N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
PubChem CID21252893
Molecular FormulaC25H39ClN4O
Molecular Weight447.07 g/mol
Exact Mass446.28
IUPAC NameN-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
SMILESCC(C)n1nc(C(=O)NCC2CCN(CCC3CCCCC3)CC2)c2ccccc21.Cl
InChIInChI=1S/C25H38N4O.ClH/c1-19(2)29-23-11-7-6-10-22(23)24(27-29)25(30)26-18-21-13-16-28(17-14-21)15-12-20-8-4-3-5-9-20;/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3,(H,26,30);1H
InChIKeyBHIAJFATFHBQKD-UHFFFAOYSA-N
XLogP5.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.07
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride (CID 21252893) is N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride is CC(C)n1nc(C(=O)NCC2CCN(CCC3CCCCC3)CC2)c2ccccc21.Cl.
What is the InChIKey of N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride?
The InChIKey is BHIAJFATFHBQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O.ClH/c1-19(2)29-23-11-7-6-10-22(23)24(27-29)25(30)26-18-21-13-16-28(17-14-21)15-12-20-8-4-3-5-9-20;/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3,(H,26,30);1H.
What are the key properties of N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride?
N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride has a molecular weight of 447.07 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 21252893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).