N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine

C32H44N6 — CID 144563192

IUPACN-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine
SMILESCCCC(NC)c1ncc(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)c4c3C3CCC4C3)CC2)[nH]1
InChIInChI=1S/C32H44N6/c1-3-5-25(33-2)31-35-17-27(37-31)20-9-7-19(8-10-20)23-13-14-24(30-22-12-11-21(16-22)29(23)30)28-18-36-32(38-28)26-6-4-15-34-26/h13-14,17-22,25-26,33-34H,3-12,15-16H2,1-2H3,(H,35,37)(H,36,38)/t19?,20?,21?,22?,25?,26-/m0/s1
InChIKeyAIOGVLZSPFWTKQ-DDCKMYISSA-N
MW512.75 g/mol
LogP7.09
Rot. Bonds8

About N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine

N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine (PubChem CID 144563192) has the molecular formula C32H44N6 and a molecular weight of 512.75 g/mol. Its IUPAC name is N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine
PubChem CID144563192
Molecular FormulaC32H44N6
Molecular Weight512.75 g/mol
Exact Mass512.36
IUPAC NameN-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine
SMILESCCCC(NC)c1ncc(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)c4c3C3CCC4C3)CC2)[nH]1
InChIInChI=1S/C32H44N6/c1-3-5-25(33-2)31-35-17-27(37-31)20-9-7-19(8-10-20)23-13-14-24(30-22-12-11-21(16-22)29(23)30)28-18-36-32(38-28)26-6-4-15-34-26/h13-14,17-22,25-26,33-34H,3-12,15-16H2,1-2H3,(H,35,37)(H,36,38)/t19?,20?,21?,22?,25?,26-/m0/s1
InChIKeyAIOGVLZSPFWTKQ-DDCKMYISSA-N
XLogP7.09
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine with MolForge

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Related Compounds

ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 144563119
2-pyrrolidin-2-yl-5-[7-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazole
CID 123214802
3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one
CID 90385690
(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine
CID 46917630
[2-[2-(hydroxymethyl)-4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]methanol
CID 91336043
2-[5-(2,4-dimethylphenyl)-1H-imidazol-2-yl]piperidine
CID 43651094
5-fluoro-2-(2-piperidin-2-yl-1H-imidazol-5-yl)pyridine
CID 83124993
5-(3-chloro-2-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 138691138
2-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]azepane
CID 83124606
5-(2-methyl-5-propan-2-ylphenyl)-2-pyrrolidin-2-yl-1H-imidazole
CID 116877522
2-[5-(2-ethoxyphenyl)-1H-imidazol-2-yl]piperidine
CID 43651095
5-(2-chlorophenyl)-2-[(2R)-pyrrolidin-2-yl]-1H-imidazole
CID 93255754

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine?
The IUPAC name of N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine (CID 144563192) is N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine.
What is the SMILES notation for N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine?
The canonical SMILES for N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine is CCCC(NC)c1ncc(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)c4c3C3CCC4C3)CC2)[nH]1.
What is the InChIKey of N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine?
The InChIKey is AIOGVLZSPFWTKQ-DDCKMYISSA-N. The full InChI is InChI=1S/C32H44N6/c1-3-5-25(33-2)31-35-17-27(37-31)20-9-7-19(8-10-20)23-13-14-24(30-22-12-11-21(16-22)29(23)30)28-18-36-32(38-28)26-6-4-15-34-26/h13-14,17-22,25-26,33-34H,3-12,15-16H2,1-2H3,(H,35,37)(H,36,38)/t19?,20?,21?,22?,25?,26-/m0/s1.
What are the key properties of N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine?
N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine has a molecular weight of 512.75 g/mol, XLogP of 7.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]cyclohexyl]-1H-imidazol-2-yl]butan-1-amine is sourced from PubChem (CID 144563192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).