13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene

C22H28N4O — CID 144531808

IUPAC13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene
SMILESC[C@@H]1CCN(Cc2ccccc2)CC1N1COCC2=C1C1C=CNC1N=C2
InChIInChI=1S/C22H28N4O/c1-16-8-10-25(12-17-5-3-2-4-6-17)13-20(16)26-15-27-14-18-11-24-22-19(21(18)26)7-9-23-22/h2-7,9,11,16,19-20,22-23H,8,10,12-15H2,1H3/t16-,19?,20?,22?/m1/s1
InChIKeyTUFFHIVHJMQTHA-UDNPVYIMSA-N
MW364.49 g/mol
LogP2.58
Rot. Bonds3

About 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene

13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene (PubChem CID 144531808) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene.

Molecular Properties

Compound Name13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene
PubChem CID144531808
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene
SMILESC[C@@H]1CCN(Cc2ccccc2)CC1N1COCC2=C1C1C=CNC1N=C2
InChIInChI=1S/C22H28N4O/c1-16-8-10-25(12-17-5-3-2-4-6-17)13-20(16)26-15-27-14-18-11-24-22-19(21(18)26)7-9-23-22/h2-7,9,11,16,19-20,22-23H,8,10,12-15H2,1H3/t16-,19?,20?,22?/m1/s1
InChIKeyTUFFHIVHJMQTHA-UDNPVYIMSA-N
XLogP2.58
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene with MolForge

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Related Compounds

13-(1-benzyl-4-methylpiperidin-3-yl)-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene
CID 78055436
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
(3S,4R)-1-[(1-benzylpyrazol-4-yl)methyl]-3-imidazol-1-yl-4-methylpiperidine
CID 124776982
(3R,4R)-1-benzyl-N,4-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 166601420

Frequently Asked Questions

What is the IUPAC name of 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene?
The IUPAC name of 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene (CID 144531808) is 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene.
What is the SMILES notation for 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene?
The canonical SMILES for 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene is C[C@@H]1CCN(Cc2ccccc2)CC1N1COCC2=C1C1C=CNC1N=C2.
What is the InChIKey of 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene?
The InChIKey is TUFFHIVHJMQTHA-UDNPVYIMSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16-8-10-25(12-17-5-3-2-4-6-17)13-20(16)26-15-27-14-18-11-24-22-19(21(18)26)7-9-23-22/h2-7,9,11,16,19-20,22-23H,8,10,12-15H2,1H3/t16-,19?,20?,22?/m1/s1.
What are the key properties of 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene?
13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene has a molecular weight of 364.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4R)-1-benzyl-4-methylpiperidin-3-yl]-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,7-triene is sourced from PubChem (CID 144531808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).