N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide

C22H26N6O2S — CID 67344920

IUPACN-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N6O2S/c1-31(29,30)27-19(16-8-11-28(12-9-16)14-15-5-3-2-4-6-15)22-25-18-13-24-21-17(7-10-23-21)20(18)26-22/h2-7,10,13,16,19,27H,8-9,11-12,14H2,1H3,(H,23,24)(H,25,26)
InChIKeySWEMVQCVHZJVEX-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.94
Rot. Bonds6

About N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide

N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide (PubChem CID 67344920) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
PubChem CID67344920
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N6O2S/c1-31(29,30)27-19(16-8-11-28(12-9-16)14-15-5-3-2-4-6-15)22-25-18-13-24-21-17(7-10-23-21)20(18)26-22/h2-7,10,13,16,19,27H,8-9,11-12,14H2,1H3,(H,23,24)(H,25,26)
InChIKeySWEMVQCVHZJVEX-UHFFFAOYSA-N
XLogP2.94
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one
CID 67344868
[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate
CID 87364630
1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol
CID 87365030
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-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452
7-(1-benzylpiperidin-4-yl)-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine
CID 54418391
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
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)cyclopropanesulfonamide
CID 123233529
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
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158999305
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide (CID 67344920) is N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide is CS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The InChIKey is SWEMVQCVHZJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-31(29,30)27-19(16-8-11-28(12-9-16)14-15-5-3-2-4-6-15)22-25-18-13-24-21-17(7-10-23-21)20(18)26-22/h2-7,10,13,16,19,27H,8-9,11-12,14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide has a molecular weight of 438.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 67344920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).