cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine

C25H30N4 — CID 68881561

IUPACcis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2C[C@@H]1C[C@@]1(N)c1ccccc1
InChIInChI=1S/C25H30N4/c1-17-27-23-9-5-6-10-24(23)29(17)22-13-20-11-12-21(14-22)28(20)16-19-15-25(19,26)18-7-3-2-4-8-18/h2-10,19-22H,11-16,26H2,1H3/t19-,20?,21?,22?,25+/m0/s1
InChIKeyVNUKSWNXJSLEFZ-FPCGMDEZSA-N
MW386.54 g/mol
LogP4.39
Rot. Bonds4

About cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine

cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine (PubChem CID 68881561) has the molecular formula C25H30N4 and a molecular weight of 386.54 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine
PubChem CID68881561
Molecular FormulaC25H30N4
Molecular Weight386.54 g/mol
Exact Mass386.25
IUPAC Namecis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2C[C@@H]1C[C@@]1(N)c1ccccc1
InChIInChI=1S/C25H30N4/c1-17-27-23-9-5-6-10-24(23)29(17)22-13-20-11-12-21(14-22)28(20)16-19-15-25(19,26)18-7-3-2-4-8-18/h2-10,19-22H,11-16,26H2,1H3/t19-,20?,21?,22?,25+/m0/s1
InChIKeyVNUKSWNXJSLEFZ-FPCGMDEZSA-N
XLogP4.39
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-amino-3-(2-methylbenzimidazol-1-yl)cyclopentyl]methanol
CID 79648173
trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate
CID 70986516
2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde
CID 58727746
[1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexyl]methanol
CID 79640325
4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile
CID 66868444
2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride
CID 68676234
2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid
CID 58727771
ethane;[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
CID 91268027
benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid
CID 68815010
4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 44573299
(2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
CID 58728344
ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate
CID 58728322

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine?
The IUPAC name of cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine (CID 68881561) is cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine.
What is the SMILES notation for cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine?
The canonical SMILES for cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine is Cc1nc2ccccc2n1C1CC2CCC(C1)N2C[C@@H]1C[C@@]1(N)c1ccccc1.
What is the InChIKey of cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine?
The InChIKey is VNUKSWNXJSLEFZ-FPCGMDEZSA-N. The full InChI is InChI=1S/C25H30N4/c1-17-27-23-9-5-6-10-24(23)29(17)22-13-20-11-12-21(14-22)28(20)16-19-15-25(19,26)18-7-3-2-4-8-18/h2-10,19-22H,11-16,26H2,1H3/t19-,20?,21?,22?,25+/m0/s1.
What are the key properties of cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine?
cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine has a molecular weight of 386.54 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropan-1-amine is sourced from PubChem (CID 68881561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).