12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene

C21H23N3OS — CID 131673130

IUPAC12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESCOc1ccc(-c2cnc3n2CC2CN(Cc4cccs4)CC2C3)cc1
InChIInChI=1S/C21H23N3OS/c1-25-18-6-4-15(5-7-18)20-10-22-21-9-16-11-23(12-17(16)13-24(20)21)14-19-3-2-8-26-19/h2-8,10,16-17H,9,11-14H2,1H3
InChIKeyOJSVPQZBCAVOEE-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.92
Rot. Bonds4

About 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene

12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene (PubChem CID 131673130) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
PubChem CID131673130
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESCOc1ccc(-c2cnc3n2CC2CN(Cc4cccs4)CC2C3)cc1
InChIInChI=1S/C21H23N3OS/c1-25-18-6-4-15(5-7-18)20-10-22-21-9-16-11-23(12-17(16)13-24(20)21)14-19-3-2-8-26-19/h2-8,10,16-17H,9,11-14H2,1H3
InChIKeyOJSVPQZBCAVOEE-UHFFFAOYSA-N
XLogP3.92
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-fluorophenyl)methyl]-12-(4-methoxyphenyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
CID 155860231
12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 131670506
N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670462
5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60972638
3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155836482
3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134787563
N-(2-acetamidoethyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxamide
CID 91924469
2,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)pyrazine
CID 14100166
N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42864103
N-(4-methoxyphenyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 4679189
(3aR,7aS)-N,N-dimethyl-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide
CID 97377229
3-(4-methoxyphenyl)-N-propyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxamide
CID 91924464

Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The IUPAC name of 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene (CID 131673130) is 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene.
What is the SMILES notation for 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The canonical SMILES for 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene is COc1ccc(-c2cnc3n2CC2CN(Cc4cccs4)CC2C3)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The InChIKey is OJSVPQZBCAVOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-25-18-6-4-15(5-7-18)20-10-22-21-9-16-11-23(12-17(16)13-24(20)21)14-19-3-2-8-26-19/h2-8,10,16-17H,9,11-14H2,1H3.
What are the key properties of 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene has a molecular weight of 365.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene is sourced from PubChem (CID 131673130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).