4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

C22H21N3O3S — CID 131670344

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESO=C1c2cccn2C2CN(Cc3ccc4c(c3)OCO4)CC2N1Cc1cccs1
InChIInChI=1S/C22H21N3O3S/c26-22-17-4-1-7-24(17)18-12-23(10-15-5-6-20-21(9-15)28-14-27-20)13-19(18)25(22)11-16-3-2-8-29-16/h1-9,18-19H,10-14H2
InChIKeyWSCAPGRWBMQPAT-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.36
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (PubChem CID 131670344) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
PubChem CID131670344
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESO=C1c2cccn2C2CN(Cc3ccc4c(c3)OCO4)CC2N1Cc1cccs1
InChIInChI=1S/C22H21N3O3S/c26-22-17-4-1-7-24(17)18-12-23(10-15-5-6-20-21(9-15)28-14-27-20)13-19(18)25(22)11-16-3-2-8-29-16/h1-9,18-19H,10-14H2
InChIKeyWSCAPGRWBMQPAT-UHFFFAOYSA-N
XLogP3.36
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155840292
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 45171112
6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 131650298
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91906010
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 2991774
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 2030205
(2R)-N-(1,3-benzodioxol-5-yl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739419
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552572
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (CID 131670344) is 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is O=C1c2cccn2C2CN(Cc3ccc4c(c3)OCO4)CC2N1Cc1cccs1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The InChIKey is WSCAPGRWBMQPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-22-17-4-1-7-24(17)18-12-23(10-15-5-6-20-21(9-15)28-14-27-20)13-19(18)25(22)11-16-3-2-8-29-16/h1-9,18-19H,10-14H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one has a molecular weight of 407.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is sourced from PubChem (CID 131670344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).