N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide

C25H37N4O2+ — CID 9226701

IUPACN-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C25H36N4O2/c30-23(29-10-8-28(9-11-29)18-19-3-6-26-7-4-19)2-1-5-27-24(31)25-15-20-12-21(16-25)14-22(13-20)17-25/h3-4,6-7,20-22H,1-2,5,8-18H2,(H,27,31)/p+1
InChIKeyQBGYSSVJPCPYMW-UHFFFAOYSA-O
MW425.60 g/mol
LogP1.42
Rot. Bonds7

About N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide

N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide (PubChem CID 9226701) has the molecular formula C25H37N4O2+ and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide
PubChem CID9226701
Molecular FormulaC25H37N4O2+
Molecular Weight425.60 g/mol
Exact Mass425.29
IUPAC NameN-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C25H36N4O2/c30-23(29-10-8-28(9-11-29)18-19-3-6-26-7-4-19)2-1-5-27-24(31)25-15-20-12-21(16-25)14-22(13-20)17-25/h3-4,6-7,20-22H,1-2,5,8-18H2,(H,27,31)/p+1
InChIKeyQBGYSSVJPCPYMW-UHFFFAOYSA-O
XLogP1.42
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide
CID 9226367
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide
CID 9226273
N-(3-aminopropyl)adamantane-1-carboxamide
CID 3117359
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide
CID 9226275
N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide
CID 37033363
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55455916
N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9404952
2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226177
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-2-phenoxyacetamide
CID 9226163
2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226217

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide (CID 9226701) is N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide is O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide?
The InChIKey is QBGYSSVJPCPYMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H36N4O2/c30-23(29-10-8-28(9-11-29)18-19-3-6-26-7-4-19)2-1-5-27-24(31)25-15-20-12-21(16-25)14-22(13-20)17-25/h3-4,6-7,20-22H,1-2,5,8-18H2,(H,27,31)/p+1.
What are the key properties of N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide?
N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide is sourced from PubChem (CID 9226701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).