(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C14H18N4S — CID 92565931

IUPAC(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1nnc2n1[C@H]1CN(Cc3cccs3)C[C@H]1CC2
InChIInChI=1S/C14H18N4S/c1-10-15-16-14-5-4-11-7-17(9-13(11)18(10)14)8-12-3-2-6-19-12/h2-3,6,11,13H,4-5,7-9H2,1H3/t11-,13+/m1/s1
InChIKeyPQLQAVDKVYSRTE-YPMHNXCESA-N
MW274.39 g/mol
LogP2.27
Rot. Bonds2

About (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 92565931) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID92565931
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1nnc2n1[C@H]1CN(Cc3cccs3)C[C@H]1CC2
InChIInChI=1S/C14H18N4S/c1-10-15-16-14-5-4-11-7-17(9-13(11)18(10)14)8-12-3-2-6-19-12/h2-3,6,11,13H,4-5,7-9H2,1H3/t11-,13+/m1/s1
InChIKeyPQLQAVDKVYSRTE-YPMHNXCESA-N
XLogP2.27
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60972638
(2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124800939
3-chloro-4-methyl-1-(thiophen-2-ylmethyl)piperidine
CID 102959815
1-(thiophen-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 22748866
(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-(chloromethyl)-1-(thiophen-2-ylmethyl)pyrrolidine
CID 63388749
N-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
CID 60861984
(5aR,8aS)-7-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420401
(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97377270
1,4-dimethyl-2-[(3S)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]imidazole
CID 124959858
5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131644283
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 92565931) is (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Cc1nnc2n1[C@H]1CN(Cc3cccs3)C[C@H]1CC2.
What is the InChIKey of (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is PQLQAVDKVYSRTE-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18N4S/c1-10-15-16-14-5-4-11-7-17(9-13(11)18(10)14)8-12-3-2-6-19-12/h2-3,6,11,13H,4-5,7-9H2,1H3/t11-,13+/m1/s1.
What are the key properties of (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 274.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 92565931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).