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

C26H45N7O — CID 163173918

IUPAC1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESN#CC1CCCC(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3CN2CCN(C3CCCCN3)CC2)C1
InChIInChI=1S/C26H45N7O/c27-16-20-4-3-5-23(14-20)30-26(34)29-17-24-15-21-7-9-33(24)19-22(21)18-31-10-12-32(13-11-31)25-6-1-2-8-28-25/h20-25,28H,1-15,17-19H2,(H2,29,30,34)/t20?,21-,22+,23?,24+,25?/m0/s1
InChIKeyHFMSGTPJPUXJGQ-OFJCDFAWSA-N
MW471.69 g/mol
LogP1.80
Rot. Bonds6

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

1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 163173918) has the molecular formula C26H45N7O and a molecular weight of 471.69 g/mol. Its IUPAC name is 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID163173918
Molecular FormulaC26H45N7O
Molecular Weight471.69 g/mol
Exact Mass471.37
IUPAC Name1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESN#CC1CCCC(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3CN2CCN(C3CCCCN3)CC2)C1
InChIInChI=1S/C26H45N7O/c27-16-20-4-3-5-23(14-20)30-26(34)29-17-24-15-21-7-9-33(24)19-22(21)18-31-10-12-32(13-11-31)25-6-1-2-8-28-25/h20-25,28H,1-15,17-19H2,(H2,29,30,34)/t20?,21-,22+,23?,24+,25?/m0/s1
InChIKeyHFMSGTPJPUXJGQ-OFJCDFAWSA-N
XLogP1.80
TPSA86.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[[5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea
CID 163180347
1-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazolidin-1-ylcyclohexyl)thiourea
CID 163180349
1-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780172
1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162945188
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777171
N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779644
2-methoxy-N-[[5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74579469
1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162812528
4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one
CID 163150652
1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea
CID 128888612
N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 163093148

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 163173918) is 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is N#CC1CCCC(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3CN2CCN(C3CCCCN3)CC2)C1.
What is the InChIKey of 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is HFMSGTPJPUXJGQ-OFJCDFAWSA-N. The full InChI is InChI=1S/C26H45N7O/c27-16-20-4-3-5-23(14-20)30-26(34)29-17-24-15-21-7-9-33(24)19-22(21)18-31-10-12-32(13-11-31)25-6-1-2-8-28-25/h20-25,28H,1-15,17-19H2,(H2,29,30,34)/t20?,21-,22+,23?,24+,25?/m0/s1.
What are the key properties of 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 471.69 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 163173918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).