1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea

C25H48N6O+2 — CID 163176981

IUPAC1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1C[C@H]2CC[NH+]1C[C@@H]2CN1CCN(C2CCCC[NH2+]2)CC1)NC1CCCCC1
InChIInChI=1S/C25H46N6O/c32-25(28-22-6-2-1-3-7-22)27-17-23-16-20-9-11-31(23)19-21(20)18-29-12-14-30(15-13-29)24-8-4-5-10-26-24/h20-24,26H,1-19H2,(H2,27,28,32)/p+2/t20-,21+,23+,24?/m1/s1
InChIKeyPPWXKFAUECMALR-QYANQLDFSA-P
MW448.70 g/mol
LogP-0.40
Rot. Bonds6

About 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea

1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 163176981) has the molecular formula C25H48N6O+2 and a molecular weight of 448.70 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID163176981
Molecular FormulaC25H48N6O+2
Molecular Weight448.70 g/mol
Exact Mass448.39
IUPAC Name1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1C[C@H]2CC[NH+]1C[C@@H]2CN1CCN(C2CCCC[NH2+]2)CC1)NC1CCCCC1
InChIInChI=1S/C25H46N6O/c32-25(28-22-6-2-1-3-7-22)27-17-23-16-20-9-11-31(23)19-21(20)18-29-12-14-30(15-13-29)24-8-4-5-10-26-24/h20-24,26H,1-19H2,(H2,27,28,32)/p+2/t20-,21+,23+,24?/m1/s1
InChIKeyPPWXKFAUECMALR-QYANQLDFSA-P
XLogP-0.40
TPSA68.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 11943304
1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389331
1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389164
1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389237
1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 44716393
N-butyl-1-propan-2-ylpiperidin-4-amine;4-cyclopropyl-1-propan-2-ylpiperidine;1,2-dimethyl-4-propan-2-ylpiperazine;3,5-dimethyl-1-propan-2-ylpiperidine;1-ethyl-4-propan-2-ylpiperazine;methane;2-methyl-1-propan-2-ylpiperidine;N-methyl-1-propan-2-yl-N-propylpiperidin-4-amine;bis(piperidin-1-yl-(4-propan-2-ylpiperazin-1-yl)methanone);1-propan-2-ylpiperidine;1-propan-2-yl-N-propylpiperidin-4-amine;1-propan-2-yl-3-(trifluoromethyl)piperazine;1,2,6-trimethyl-4-propan-2-ylpiperazine
CID 157462571
1-(3-Fluorocyclohexyl)-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163148922
1-(3-Fluorocyclohexyl)-3-[[5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163148923
1-(3-fluorocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163148924
1-(3-fluorocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163148925
1-(1-Azabicyclo[2.2.2]octan-3-yl)-3-(2-azabicyclo[2.2.2]octan-6-yl)urea
CID 20721363
1-[4-[(Dimethylamino)methyl]-1-propan-2-ylpiperidin-4-yl]-3-(2-methylpropyl)urea;1-[4-[(dimethylamino)methyl]-1-propan-2-ylpiperidin-4-yl]-3-propan-2-ylurea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]-3-(2-methylpropyl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]-3-propan-2-ylurea;1-(4-methyl-1-propan-2-ylpiperidin-4-yl)-3-(2-methylpropyl)urea;1-(4-methyl-1-propan-2-ylpiperidin-4-yl)-3-propan-2-ylurea
CID 159146038

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 163176981) is 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea is O=C(NC[C@@H]1C[C@H]2CC[NH+]1C[C@@H]2CN1CCN(C2CCCC[NH2+]2)CC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is PPWXKFAUECMALR-QYANQLDFSA-P. The full InChI is InChI=1S/C25H46N6O/c32-25(28-22-6-2-1-3-7-22)27-17-23-16-20-9-11-31(23)19-21(20)18-29-12-14-30(15-13-29)24-8-4-5-10-26-24/h20-24,26H,1-19H2,(H2,27,28,32)/p+2/t20-,21+,23+,24?/m1/s1.
What are the key properties of 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 448.70 g/mol, XLogP of -0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(2S,4R,5S)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 163176981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).