N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride

C34H56ClN5O3 — CID 159778466

IUPACN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride
SMILESCC(C)(C)CC(=O)NC1CCN(CCn2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2OCC2CCCCC2)CC1.Cl
InChIInChI=1S/C34H55N5O3.ClH/c1-34(2,3)20-30(40)36-28-9-11-38(12-10-28)13-14-39-33(42-22-23-7-5-4-6-8-23)29(21-35-39)32(41)37-31-26-16-24-15-25(18-26)19-27(31)17-24;/h21,23-28,31H,4-20,22H2,1-3H3,(H,36,40)(H,37,41);1H
InChIKeyAISFVRKLEMNBAI-UHFFFAOYSA-N
MW618.31 g/mol
LogP5.84
Rot. Bonds10

About N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride

N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 159778466) has the molecular formula C34H56ClN5O3 and a molecular weight of 618.31 g/mol. Its IUPAC name is N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride
PubChem CID159778466
Molecular FormulaC34H56ClN5O3
Molecular Weight618.31 g/mol
Exact Mass617.41
IUPAC NameN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride
SMILESCC(C)(C)CC(=O)NC1CCN(CCn2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2OCC2CCCCC2)CC1.Cl
InChIInChI=1S/C34H55N5O3.ClH/c1-34(2,3)20-30(40)36-28-9-11-38(12-10-28)13-14-39-33(42-22-23-7-5-4-6-8-23)29(21-35-39)32(41)37-31-26-16-24-15-25(18-26)19-27(31)17-24;/h21,23-28,31H,4-20,22H2,1-3H3,(H,36,40)(H,37,41);1H
InChIKeyAISFVRKLEMNBAI-UHFFFAOYSA-N
XLogP5.84
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.31
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride (CID 159778466) is N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride is CC(C)(C)CC(=O)NC1CCN(CCn2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2OCC2CCCCC2)CC1.Cl.
What is the InChIKey of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is AISFVRKLEMNBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N5O3.ClH/c1-34(2,3)20-30(40)36-28-9-11-38(12-10-28)13-14-39-33(42-22-23-7-5-4-6-8-23)29(21-35-39)32(41)37-31-26-16-24-15-25(18-26)19-27(31)17-24;/h21,23-28,31H,4-20,22H2,1-3H3,(H,36,40)(H,37,41);1H.
What are the key properties of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride?
N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 618.31 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 159778466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).