1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

C21H26N4O2 — CID 25000593

IUPAC1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESCOc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c1
InChIInChI=1S/C21H26N4O2/c1-27-18-6-2-5-17(13-18)23-21(26)24-20-16-7-10-25(11-8-16)19(20)12-15-4-3-9-22-14-15/h2-6,9,13-14,16,19-20H,7-8,10-12H2,1H3,(H2,23,24,26)/t19-,20+/m0/s1
InChIKeyXFKONSBVAKEWBP-VQTJNVASSA-N
MW366.47 g/mol
LogP2.92
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 25000593) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID25000593
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESCOc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c1
InChIInChI=1S/C21H26N4O2/c1-27-18-6-2-5-17(13-18)23-21(26)24-20-16-7-10-25(11-8-16)19(20)12-15-4-3-9-22-14-15/h2-6,9,13-14,16,19-20H,7-8,10-12H2,1H3,(H2,23,24,26)/t19-,20+/m0/s1
InChIKeyXFKONSBVAKEWBP-VQTJNVASSA-N
XLogP2.92
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11495280
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
1-(2-methylthiophen-3-yl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 66669578
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71457319
3-methyl-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10088711
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11545645
3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 11508482
3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10406925
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669608

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 25000593) is 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is COc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is XFKONSBVAKEWBP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-18-6-2-5-17(13-18)23-21(26)24-20-16-7-10-25(11-8-16)19(20)12-15-4-3-9-22-14-15/h2-6,9,13-14,16,19-20H,7-8,10-12H2,1H3,(H2,23,24,26)/t19-,20+/m0/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 366.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 25000593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).