3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C22H24N4 — CID 66726458

IUPAC3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESC[C@H]1CCN(Cc2ccccc2)C[C@H]1n1ccc2cnc3[nH]ccc3c21
InChIInChI=1S/C22H24N4/c1-16-8-11-25(14-17-5-3-2-4-6-17)15-20(16)26-12-9-18-13-24-22-19(21(18)26)7-10-23-22/h2-7,9-10,12-13,16,20H,8,11,14-15H2,1H3,(H,23,24)/t16-,20+/m0/s1
InChIKeyXATQTEUQMQVLFJ-OXJNMPFZSA-N
MW344.46 g/mol
LogP4.60
Rot. Bonds3

About 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 66726458) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID66726458
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESC[C@H]1CCN(Cc2ccccc2)C[C@H]1n1ccc2cnc3[nH]ccc3c21
InChIInChI=1S/C22H24N4/c1-16-8-11-25(14-17-5-3-2-4-6-17)15-20(16)26-12-9-18-13-24-22-19(21(18)26)7-10-23-22/h2-7,9-10,12-13,16,20H,8,11,14-15H2,1H3,(H,23,24)/t16-,20+/m0/s1
InChIKeyXATQTEUQMQVLFJ-OXJNMPFZSA-N
XLogP4.60
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene 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
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 89411352
1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 77397480
4-(benzenesulfonyl)-3-(1-benzyl-3-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67345112
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
CID 58078746
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394456
3-(1-benzylpiperidin-4-yl)-4-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395153
1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395266
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
CID 59292034
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
4-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 66726458) is 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is C[C@H]1CCN(Cc2ccccc2)C[C@H]1n1ccc2cnc3[nH]ccc3c21.
What is the InChIKey of 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is XATQTEUQMQVLFJ-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H24N4/c1-16-8-11-25(14-17-5-3-2-4-6-17)15-20(16)26-12-9-18-13-24-22-19(21(18)26)7-10-23-22/h2-7,9-10,12-13,16,20H,8,11,14-15H2,1H3,(H,23,24)/t16-,20+/m0/s1.
What are the key properties of 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 344.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 66726458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).