N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride

C27H42ClN5O3 — CID 161207797

IUPACN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1C2CC3CC(C2)CC1C3)c1cnn(CCN2CCNCC2=O)c1OCC1CCCCC1
InChIInChI=1S/C27H41N5O3.ClH/c33-24-16-28-6-7-31(24)8-9-32-27(35-17-18-4-2-1-3-5-18)23(15-29-32)26(34)30-25-21-11-19-10-20(13-21)14-22(25)12-19;/h15,18-22,25,28H,1-14,16-17H2,(H,30,34);1H
InChIKeyYNRWVKNMQPNYGD-UHFFFAOYSA-N
MW520.12 g/mol
LogP3.25
Rot. Bonds8

About N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride

N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 161207797) has the molecular formula C27H42ClN5O3 and a molecular weight of 520.12 g/mol. Its IUPAC name is N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride
PubChem CID161207797
Molecular FormulaC27H42ClN5O3
Molecular Weight520.12 g/mol
Exact Mass519.30
IUPAC NameN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1C2CC3CC(C2)CC1C3)c1cnn(CCN2CCNCC2=O)c1OCC1CCCCC1
InChIInChI=1S/C27H41N5O3.ClH/c33-24-16-28-6-7-31(24)8-9-32-27(35-17-18-4-2-1-3-5-18)23(15-29-32)26(34)30-25-21-11-19-10-20(13-21)14-22(25)12-19;/h15,18-22,25,28H,1-14,16-17H2,(H,30,34);1H
InChIKeyYNRWVKNMQPNYGD-UHFFFAOYSA-N
XLogP3.25
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.12
LogP ≤ 53.25
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-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride (CID 161207797) is N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride is Cl.O=C(NC1C2CC3CC(C2)CC1C3)c1cnn(CCN2CCNCC2=O)c1OCC1CCCCC1.
What is the InChIKey of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is YNRWVKNMQPNYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O3.ClH/c33-24-16-28-6-7-31(24)8-9-32-27(35-17-18-4-2-1-3-5-18)23(15-29-32)26(34)30-25-21-11-19-10-20(13-21)14-22(25)12-19;/h15,18-22,25,28H,1-14,16-17H2,(H,30,34);1H.
What are the key properties of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride?
N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 520.12 g/mol, XLogP of 3.25, 8 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-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 161207797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).