1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C23H33N5O2 — CID 163123148

IUPAC1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H33N5O2/c1-30-16-21-6-3-8-27(21)14-19-15-28-9-7-18(19)11-22(28)13-25-23(29)26-20-5-2-4-17(10-20)12-24/h2,4-5,10,18-19,21-22H,3,6-9,11,13-16H2,1H3,(H2,25,26,29)/t18-,19+,21-,22+/m0/s1
InChIKeyCFZJPWNHCFBZGK-YUVXSKOASA-N
MW411.55 g/mol
LogP2.50
Rot. Bonds7

About 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 163123148) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID163123148
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H33N5O2/c1-30-16-21-6-3-8-27(21)14-19-15-28-9-7-18(19)11-22(28)13-25-23(29)26-20-5-2-4-17(10-20)12-24/h2,4-5,10,18-19,21-22H,3,6-9,11,13-16H2,1H3,(H2,25,26,29)/t18-,19+,21-,22+/m0/s1
InChIKeyCFZJPWNHCFBZGK-YUVXSKOASA-N
XLogP2.50
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74505705
1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 74736407
N-[[(2R,4S,5R)-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40779906
1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
CID 74736357
1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40780236
1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 74505708
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
4-methoxy-N-[[(2R,4S,5R)-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 40779920
4-methoxy-N-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74736140
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 163123148) is 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is CFZJPWNHCFBZGK-YUVXSKOASA-N. The full InChI is InChI=1S/C23H33N5O2/c1-30-16-21-6-3-8-27(21)14-19-15-28-9-7-18(19)11-22(28)13-25-23(29)26-20-5-2-4-17(10-20)12-24/h2,4-5,10,18-19,21-22H,3,6-9,11,13-16H2,1H3,(H2,25,26,29)/t18-,19+,21-,22+/m0/s1.
What are the key properties of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 411.55 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 163123148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).