4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide

C24H38N6O2 — CID 86970486

IUPAC4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide
SMILESCN(C)C(CNC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1cnn(C)c1
InChIInChI=1S/C24H38N6O2/c1-27(2)21(20-14-26-28(3)16-20)15-25-23(32)30-6-4-29(5-7-30)22(31)24-11-17-8-18(12-24)10-19(9-17)13-24/h14,16-19,21H,4-13,15H2,1-3H3,(H,25,32)
InChIKeyAWRFAZDOJMJUAS-UHFFFAOYSA-N
MW442.61 g/mol
LogP2.09
Rot. Bonds5

About 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide

4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide (PubChem CID 86970486) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide
PubChem CID86970486
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Name4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide
SMILESCN(C)C(CNC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1cnn(C)c1
InChIInChI=1S/C24H38N6O2/c1-27(2)21(20-14-26-28(3)16-20)15-25-23(32)30-6-4-29(5-7-30)22(31)24-11-17-8-18(12-24)10-19(9-17)13-24/h14,16-19,21H,4-13,15H2,1-3H3,(H,25,32)
InChIKeyAWRFAZDOJMJUAS-UHFFFAOYSA-N
XLogP2.09
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 86970487
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CID 99846425
(2R,3R)-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 99831027
(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100906866
4-(adamantane-1-carbonyl)-N-propylpiperazine-1-carboxamide
CID 51074621
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538964
3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 124737436
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 126782275
4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide
CID 60590333
4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide
CID 167881249
(1R)-N,N-dimethyl-N'-[(4-methylcyclohexyl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 97329473
4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide (CID 86970486) is 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide is CN(C)C(CNC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1cnn(C)c1.
What is the InChIKey of 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is AWRFAZDOJMJUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-27(2)21(20-14-26-28(3)16-20)15-25-23(32)30-6-4-29(5-7-30)22(31)24-11-17-8-18(12-24)10-19(9-17)13-24/h14,16-19,21H,4-13,15H2,1-3H3,(H,25,32).
What are the key properties of 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide?
4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 86970486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).