1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one

C23H30N4O2 — CID 72870372

IUPAC1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)CCn3ccnc3C)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C23H30N4O2/c1-16-24-10-14-25(16)13-9-21(28)27-15-20(17-3-5-19(29-2)6-4-17)23-22(27)18-7-11-26(23)12-8-18/h3-6,10,14,18,20,22-23H,7-9,11-13,15H2,1-2H3/t20-,22+,23+/m0/s1
InChIKeyHRARUNNIQDROHU-MDNUFGMLSA-N
MW394.52 g/mol
LogP2.68
Rot. Bonds5

About 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one

1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 72870372) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one
PubChem CID72870372
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)CCn3ccnc3C)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C23H30N4O2/c1-16-24-10-14-25(16)13-9-21(28)27-15-20(17-3-5-19(29-2)6-4-17)23-22(27)18-7-11-26(23)12-8-18/h3-6,10,14,18,20,22-23H,7-9,11-13,15H2,1-2H3/t20-,22+,23+/m0/s1
InChIKeyHRARUNNIQDROHU-MDNUFGMLSA-N
XLogP2.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one with MolForge

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Related Compounds

3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 72860914
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 72908358
2-(dimethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72891450
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
N-[2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]acetamide
CID 56871983
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267
(3-hydroxy-2-methylphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56862483
(4-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72918490
[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 133138598
(2,5-dimethylfuran-3-yl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72859171

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one (CID 72870372) is 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one is COc1ccc([C@@H]2CN(C(=O)CCn3ccnc3C)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is HRARUNNIQDROHU-MDNUFGMLSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-24-10-14-25(16)13-9-21(28)27-15-20(17-3-5-19(29-2)6-4-17)23-22(27)18-7-11-26(23)12-8-18/h3-6,10,14,18,20,22-23H,7-9,11-13,15H2,1-2H3/t20-,22+,23+/m0/s1.
What are the key properties of 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 394.52 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 72870372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).