(2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide

C23H30N4O2S — CID 134690434

IUPAC(2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide
SMILESCc1cccc(CN2C[C@@H]3c4nc(N5CCCC(C)C5)ncc4CS(=O)(=O)[C@H]3C2)c1
InChIInChI=1S/C23H30N4O2S/c1-16-5-3-7-18(9-16)12-26-13-20-21(14-26)30(28,29)15-19-10-24-23(25-22(19)20)27-8-4-6-17(2)11-27/h3,5,7,9-10,17,20-21H,4,6,8,11-15H2,1-2H3/t17?,20-,21-/m0/s1
InChIKeyJOJUSWBOVWXJML-FUKGKQRISA-N
MW426.59 g/mol
LogP2.92
Rot. Bonds3

About (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide

(2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide (PubChem CID 134690434) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide.

Molecular Properties

Compound Name(2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide
PubChem CID134690434
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name(2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide
SMILESCc1cccc(CN2C[C@@H]3c4nc(N5CCCC(C)C5)ncc4CS(=O)(=O)[C@H]3C2)c1
InChIInChI=1S/C23H30N4O2S/c1-16-5-3-7-18(9-16)12-26-13-20-21(14-26)30(28,29)15-19-10-24-23(25-22(19)20)27-8-4-6-17(2)11-27/h3,5,7,9-10,17,20-21H,4,6,8,11-15H2,1-2H3/t17?,20-,21-/m0/s1
InChIKeyJOJUSWBOVWXJML-FUKGKQRISA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide with MolForge

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Related Compounds

N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide
CID 133136992
3-methyl-1-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]butan-1-one
CID 133139518
N-ethyl-N-(3-methylphenyl)-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112901156
(4-benzylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109309444
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one
CID 124823909
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
4-methyl-2-(3-methylpiperidin-1-yl)pyrimidine
CID 89079553
2-(3-methylphenyl)-N-[6-(3-methylpiperidin-1-yl)pyridazin-3-yl]acetamide
CID 113045060
N-cyclohexyl-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 83999105
1-[(3-methylphenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917331
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide?
The IUPAC name of (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide (CID 134690434) is (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide.
What is the SMILES notation for (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide?
The canonical SMILES for (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide is Cc1cccc(CN2C[C@@H]3c4nc(N5CCCC(C)C5)ncc4CS(=O)(=O)[C@H]3C2)c1.
What is the InChIKey of (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide?
The InChIKey is JOJUSWBOVWXJML-FUKGKQRISA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-16-5-3-7-18(9-16)12-26-13-20-21(14-26)30(28,29)15-19-10-24-23(25-22(19)20)27-8-4-6-17(2)11-27/h3,5,7,9-10,17,20-21H,4,6,8,11-15H2,1-2H3/t17?,20-,21-/m0/s1.
What are the key properties of (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide?
(2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide has a molecular weight of 426.59 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide is sourced from PubChem (CID 134690434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).