N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide

C25H37N4O2+ — CID 9255431

IUPACN-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C25H36N4O2/c1-17(2)22(23(30)29-9-7-28(8-10-29)21-3-5-26-6-4-21)27-24(31)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-6,17-20,22H,7-16H2,1-2H3,(H,27,31)/p+1/t18?,19?,20?,22-,25?/m0/s1
InChIKeyBGZBXYUAQHXIAV-LFCNWEHWSA-O
MW425.60 g/mol
LogP2.51
Rot. Bonds5

About N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide

N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide (PubChem CID 9255431) has the molecular formula C25H37N4O2+ and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
PubChem CID9255431
Molecular FormulaC25H37N4O2+
Molecular Weight425.60 g/mol
Exact Mass425.29
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C25H36N4O2/c1-17(2)22(23(30)29-9-7-28(8-10-29)21-3-5-26-6-4-21)27-24(31)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-6,17-20,22H,7-16H2,1-2H3,(H,27,31)/p+1/t18?,19?,20?,22-,25?/m0/s1
InChIKeyBGZBXYUAQHXIAV-LFCNWEHWSA-O
XLogP2.51
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255435
N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112800559
N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9254937
N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112826598
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 9255524
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119486976
N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9269218
4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15994700
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]adamantane-1-carboxamide
CID 7149964
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 2957139

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide (CID 9255431) is N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide is CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide?
The InChIKey is BGZBXYUAQHXIAV-LFCNWEHWSA-O. The full InChI is InChI=1S/C25H36N4O2/c1-17(2)22(23(30)29-9-7-28(8-10-29)21-3-5-26-6-4-21)27-24(31)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-6,17-20,22H,7-16H2,1-2H3,(H,27,31)/p+1/t18?,19?,20?,22-,25?/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9255431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).