(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile

C22H29N5O2 — CID 41457165

IUPAC(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESCOc1cccc(N2CCN(C3=NC4(CCCCCC4)[C@H](C#N)C(=O)N3)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-29-18-8-6-7-17(15-18)26-11-13-27(14-12-26)21-24-20(28)19(16-23)22(25-21)9-4-2-3-5-10-22/h6-8,15,19H,2-5,9-14H2,1H3,(H,24,25,28)/t19-/m1/s1
InChIKeyDNWJONSTHXEIPF-LJQANCHMSA-N
MW395.51 g/mol
LogP2.54
Rot. Bonds2

About (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile

(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (PubChem CID 41457165) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
PubChem CID41457165
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESCOc1cccc(N2CCN(C3=NC4(CCCCCC4)[C@H](C#N)C(=O)N3)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-29-18-8-6-7-17(15-18)26-11-13-27(14-12-26)21-24-20(28)19(16-23)22(25-21)9-4-2-3-5-10-22/h6-8,15,19H,2-5,9-14H2,1H3,(H,24,25,28)/t19-/m1/s1
InChIKeyDNWJONSTHXEIPF-LJQANCHMSA-N
XLogP2.54
TPSA80.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 16585486
(5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457161
(5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457162
(5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 29102806
(5R)-9-methyl-4-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 42571209
(10S)-7-[4-(furan-2-carbonyl)piperazin-1-yl]-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 41473868
1-(3-methoxyphenyl)azepane
CID 57276431
2-[4-(3-methoxyphenyl)piperazin-1-yl]cyclopentane-1-carbonitrile
CID 43291800
8-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 21350625
methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387291
ethyl (4R,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40964537
4,4-difluoro-1-(3-methoxyphenyl)piperidine
CID 117007784

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The IUPAC name of (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (CID 41457165) is (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.
What is the SMILES notation for (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The canonical SMILES for (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is COc1cccc(N2CCN(C3=NC4(CCCCCC4)[C@H](C#N)C(=O)N3)CC2)c1.
What is the InChIKey of (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The InChIKey is DNWJONSTHXEIPF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-29-18-8-6-7-17(15-18)26-11-13-27(14-12-26)21-24-20(28)19(16-23)22(25-21)9-4-2-3-5-10-22/h6-8,15,19H,2-5,9-14H2,1H3,(H,24,25,28)/t19-/m1/s1.
What are the key properties of (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is sourced from PubChem (CID 41457165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).