[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone

C23H28N4O2 — CID 133138598

IUPAC[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cc(C(=O)N2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)ccn1
InChIInChI=1S/C23H28N4O2/c1-24-20-13-17(7-10-25-20)23(28)27-14-19(15-3-5-18(29-2)6-4-15)22-21(27)16-8-11-26(22)12-9-16/h3-7,10,13,16,19,21-22H,8-9,11-12,14H2,1-2H3,(H,24,25)/t19-,21+,22+/m1/s1
InChIKeyCEGZJOSWOALEDJ-HJNYFJLDSA-N
MW392.50 g/mol
LogP2.83
Rot. Bonds4

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

[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone (PubChem CID 133138598) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
PubChem CID133138598
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cc(C(=O)N2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)ccn1
InChIInChI=1S/C23H28N4O2/c1-24-20-13-17(7-10-25-20)23(28)27-14-19(15-3-5-18(29-2)6-4-15)22-21(27)16-8-11-26(22)12-9-16/h3-7,10,13,16,19,21-22H,8-9,11-12,14H2,1-2H3,(H,24,25)/t19-,21+,22+/m1/s1
InChIKeyCEGZJOSWOALEDJ-HJNYFJLDSA-N
XLogP2.83
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72918490
(3-fluorophenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72909186
(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56915781
(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
4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile
CID 72898685
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267
(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
(3-hydroxy-2-methylphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56862483
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
(4-methoxyphenyl)-[4-[2-(methylamino)pyridine-4-carbonyl]piperazin-1-yl]methanone
CID 70751840
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The IUPAC name of [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone (CID 133138598) is [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone.
What is the SMILES notation for [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The canonical SMILES for [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone is CNc1cc(C(=O)N2C[C@H](c3ccc(OC)cc3)[C@H]3[C@@H]2C2CCN3CC2)ccn1.
What is the InChIKey of [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The InChIKey is CEGZJOSWOALEDJ-HJNYFJLDSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-24-20-13-17(7-10-25-20)23(28)27-14-19(15-3-5-18(29-2)6-4-15)22-21(27)16-8-11-26(22)12-9-16/h3-7,10,13,16,19,21-22H,8-9,11-12,14H2,1-2H3,(H,24,25)/t19-,21+,22+/m1/s1.
What are the key properties of [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone?
[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone has a molecular weight of 392.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 133138598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).