(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C22H26N4O — CID 56915781

IUPAC(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCc1ccc([C@H]2CN(C(=O)c3ccnc(N)c3)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C22H26N4O/c1-14-2-4-15(5-3-14)18-13-26(22(27)17-6-9-24-19(23)12-17)20-16-7-10-25(11-8-16)21(18)20/h2-6,9,12,16,18,20-21H,7-8,10-11,13H2,1H3,(H2,23,24)/t18-,20-,21-/m1/s1
InChIKeyMLGORCWBCQXIIL-HMXCVIKNSA-N
MW362.48 g/mol
LogP2.67
Rot. Bonds2

About (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 56915781) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID56915781
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCc1ccc([C@H]2CN(C(=O)c3ccnc(N)c3)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C22H26N4O/c1-14-2-4-15(5-3-14)18-13-26(22(27)17-6-9-24-19(23)12-17)20-16-7-10-25(11-8-16)21(18)20/h2-6,9,12,16,18,20-21H,7-8,10-11,13H2,1H3,(H2,23,24)/t18-,20-,21-/m1/s1
InChIKeyMLGORCWBCQXIIL-HMXCVIKNSA-N
XLogP2.67
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-4-pyridinyl)-[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133123055
(2-amino-4-pyridinyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56883230
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56893424
furan-3-yl-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72878740
[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 133123287
[4-(hydroxymethyl)phenyl]-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72936779
1-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one
CID 72914177
[(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-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56888688
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
(2-methylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133131183

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 56915781) is (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is Cc1ccc([C@H]2CN(C(=O)c3ccnc(N)c3)[C@@H]3C4CCN(CC4)[C@H]23)cc1.
What is the InChIKey of (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is MLGORCWBCQXIIL-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H26N4O/c1-14-2-4-15(5-3-14)18-13-26(22(27)17-6-9-24-19(23)12-17)20-16-7-10-25(11-8-16)21(18)20/h2-6,9,12,16,18,20-21H,7-8,10-11,13H2,1H3,(H2,23,24)/t18-,20-,21-/m1/s1.
What are the key properties of (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 362.48 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 56915781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).