N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide

C25H38N5O2+ — CID 117072218

IUPACN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)[NH+]=C1N
InChIInChI=1S/C25H37N5O2/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20/h11-12,14-15,18-19,21H,2-10,13,16-17H2,1H3,(H2,26,29)(H,28,31)/p+1/t19-,21+,25+/m0/s1
InChIKeyNAGJGYNUXJYJOV-PIBDYAPNSA-O
MW440.61 g/mol
LogP1.73
Rot. Bonds7

About N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide

N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide (PubChem CID 117072218) has the molecular formula C25H38N5O2+ and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide
PubChem CID117072218
Molecular FormulaC25H38N5O2+
Molecular Weight440.61 g/mol
Exact Mass440.30
IUPAC NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)[NH+]=C1N
InChIInChI=1S/C25H37N5O2/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20/h11-12,14-15,18-19,21H,2-10,13,16-17H2,1H3,(H2,26,29)(H,28,31)/p+1/t19-,21+,25+/m0/s1
InChIKeyNAGJGYNUXJYJOV-PIBDYAPNSA-O
XLogP1.73
TPSA102.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide (CID 117072218) is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)[NH+]=C1N.
What is the InChIKey of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide?
The InChIKey is NAGJGYNUXJYJOV-PIBDYAPNSA-O. The full InChI is InChI=1S/C25H37N5O2/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20/h11-12,14-15,18-19,21H,2-10,13,16-17H2,1H3,(H2,26,29)(H,28,31)/p+1/t19-,21+,25+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide?
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide is sourced from PubChem (CID 117072218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).