N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide

C26H38N6O — CID 145241274

IUPACN-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide
SMILESCC(C)CCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2C[C@@H](C)N(C)[C@@H](C)C2)[nH]1
InChIInChI=1S/C26H38N6O/c1-17(2)10-11-21(12-20-13-27-23-9-7-6-8-22(20)23)29-25(33)24-14-28-26(30-24)32-15-18(3)31(5)19(4)16-32/h6-9,13-14,17-19,21,27H,10-12,15-16H2,1-5H3,(H,28,30)(H,29,33)/t18-,19+,21?
InChIKeyWXYZYAKPUKZNEF-PMSBKCLSSA-N
MW450.63 g/mol
LogP4.20
Rot. Bonds8

About N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide

N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide (PubChem CID 145241274) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide
PubChem CID145241274
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC NameN-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide
SMILESCC(C)CCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2C[C@@H](C)N(C)[C@@H](C)C2)[nH]1
InChIInChI=1S/C26H38N6O/c1-17(2)10-11-21(12-20-13-27-23-9-7-6-8-22(20)23)29-25(33)24-14-28-26(30-24)32-15-18(3)31(5)19(4)16-32/h6-9,13-14,17-19,21,27H,10-12,15-16H2,1-5H3,(H,28,30)(H,29,33)/t18-,19+,21?
InChIKeyWXYZYAKPUKZNEF-PMSBKCLSSA-N
XLogP4.20
TPSA80.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536833
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537468
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
N-[1-(1H-indol-3-yl)-5-methylhex-4-en-2-yl]-2-(4-propylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
CID 166670400
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one
CID 157230108
N-[1-(1H-indol-3-yl)-3-[methyl(propan-2-yl)amino]propan-2-yl]acetamide
CID 21345269
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxamide
CID 135262698
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 145241261

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide (CID 145241274) is N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide is CC(C)CCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2C[C@@H](C)N(C)[C@@H](C)C2)[nH]1.
What is the InChIKey of N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide?
The InChIKey is WXYZYAKPUKZNEF-PMSBKCLSSA-N. The full InChI is InChI=1S/C26H38N6O/c1-17(2)10-11-21(12-20-13-27-23-9-7-6-8-22(20)23)29-25(33)24-14-28-26(30-24)32-15-18(3)31(5)19(4)16-32/h6-9,13-14,17-19,21,27H,10-12,15-16H2,1-5H3,(H,28,30)(H,29,33)/t18-,19+,21?.
What are the key properties of N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide?
N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 145241274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).