cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one

C16H20N4O4 — CID 28503922

IUPACcis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C[C@H](Nc3nonc3N)C2)c(OC)c1
InChIInChI=1S/C16H20N4O4/c1-22-12-3-4-13(14(8-12)23-2)9-5-10(7-11(21)6-9)18-16-15(17)19-24-20-16/h3-4,8-10H,5-7H2,1-2H3,(H2,17,19)(H,18,20)/t9-,10+/m0/s1
InChIKeyLWPSRWXPBFGCOV-VHSXEESVSA-N
MW332.36 g/mol
LogP1.99
Rot. Bonds5

About cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one

cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one (PubChem CID 28503922) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one
PubChem CID28503922
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namecis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C[C@H](Nc3nonc3N)C2)c(OC)c1
InChIInChI=1S/C16H20N4O4/c1-22-12-3-4-13(14(8-12)23-2)9-5-10(7-11(21)6-9)18-16-15(17)19-24-20-16/h3-4,8-10H,5-7H2,1-2H3,(H2,17,19)(H,18,20)/t9-,10+/m0/s1
InChIKeyLWPSRWXPBFGCOV-VHSXEESVSA-N
XLogP1.99
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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trans-(1S,2R)-2-(2,4-dimethoxyphenyl)cyclopropan-1-amine
CID 39238725
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CID 146459311
5-amino-6-(2,4-dimethoxyphenyl)piperidin-2-one
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CID 62688302
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CID 79961193
(7R)-2-anilino-7-(2,4-dimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629810
(6S)-6-(2,4-dimethoxyphenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 40713699
ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one?
The IUPAC name of cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one (CID 28503922) is cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one?
The canonical SMILES for cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one is COc1ccc([C@@H]2CC(=O)C[C@H](Nc3nonc3N)C2)c(OC)c1.
What is the InChIKey of cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one?
The InChIKey is LWPSRWXPBFGCOV-VHSXEESVSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-22-12-3-4-13(14(8-12)23-2)9-5-10(7-11(21)6-9)18-16-15(17)19-24-20-16/h3-4,8-10H,5-7H2,1-2H3,(H2,17,19)(H,18,20)/t9-,10+/m0/s1.
What are the key properties of cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one?
cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one has a molecular weight of 332.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 28503922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).