(3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C11H12N4O3 — CID 910619

IUPAC(3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCOc1ccc(N2C(=O)N[C@H]3NC(=O)N[C@H]32)cc1
InChIInChI=1S/C11H12N4O3/c1-18-7-4-2-6(3-5-7)15-9-8(13-11(15)17)12-10(16)14-9/h2-5,8-9H,1H3,(H,13,17)(H2,12,14,16)/t8-,9+/m1/s1
InChIKeyCNVKJYWHOYPFBG-BDAKNGLRSA-N
MW248.24 g/mol
LogP0.19
Rot. Bonds2

About (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

(3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 910619) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID910619
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name(3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCOc1ccc(N2C(=O)N[C@H]3NC(=O)N[C@H]32)cc1
InChIInChI=1S/C11H12N4O3/c1-18-7-4-2-6(3-5-7)15-9-8(13-11(15)17)12-10(16)14-9/h2-5,8-9H,1H3,(H,13,17)(H2,12,14,16)/t8-,9+/m1/s1
InChIKeyCNVKJYWHOYPFBG-BDAKNGLRSA-N
XLogP0.19
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038
(4S)-1-(4-methoxyphenyl)-4-methyl-3-methylideneazetidin-2-one
CID 10655761
3-ethyl-1-(4-methoxyphenyl)-6-methylpiperazine-2,5-dione
CID 64955852
6-amino-1-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 44509447
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
(4R)-4-tert-butyl-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 102211172
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
4-cyclohexyl-1-(4-methoxyphenyl)azetidin-2-one
CID 10999789
2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 5311780
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 910619) is (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is COc1ccc(N2C(=O)N[C@H]3NC(=O)N[C@H]32)cc1.
What is the InChIKey of (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is CNVKJYWHOYPFBG-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-18-7-4-2-6(3-5-7)15-9-8(13-11(15)17)12-10(16)14-9/h2-5,8-9H,1H3,(H,13,17)(H2,12,14,16)/t8-,9+/m1/s1.
What are the key properties of (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
(3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 248.24 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 910619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).