[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate

C29H31N5O4S — CID 67351329

IUPAC[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate
SMILESCC(=O)OC(C1CCN(Cc2ccccc2)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C29H31N5O4S/c1-21(35)38-29(23-12-15-32(16-13-23)19-22-8-4-2-5-9-22)33-20-26-25-14-17-34(28(25)30-18-27(26)31-33)39(36,37)24-10-6-3-7-11-24/h2-11,14,17-18,23,29,31H,12-13,15-16,19-20H2,1H3
InChIKeyIETOAUZXOOQTFH-UHFFFAOYSA-N
MW545.67 g/mol
LogP4.22
Rot. Bonds7

About [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate

[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate (PubChem CID 67351329) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate
PubChem CID67351329
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate
SMILESCC(=O)OC(C1CCN(Cc2ccccc2)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C29H31N5O4S/c1-21(35)38-29(23-12-15-32(16-13-23)19-22-8-4-2-5-9-22)33-20-26-25-14-17-34(28(25)30-18-27(26)31-33)39(36,37)24-10-6-3-7-11-24/h2-11,14,17-18,23,29,31H,12-13,15-16,19-20H2,1H3
InChIKeyIETOAUZXOOQTFH-UHFFFAOYSA-N
XLogP4.22
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate with MolForge

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Related Compounds

N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 67352665
N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide
CID 67352949
[10-(Benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine
CID 67353634
2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide
CID 123961894
6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 142707095
Ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate
CID 58394555
ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate
CID 58395190
[10-(Benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate
CID 58395545
6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
CID 58758515
3-(Cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one
CID 67077698
6-[1-(4-Methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one
CID 67077699
4-(5-Amino-1-benzenesulfonyl 1H-pyrrolo[2,3-b]pyridine-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67323281

Frequently Asked Questions

What is the IUPAC name of [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate?
The IUPAC name of [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate (CID 67351329) is [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate.
What is the SMILES notation for [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate?
The canonical SMILES for [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate is CC(=O)OC(C1CCN(Cc2ccccc2)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1.
What is the InChIKey of [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate?
The InChIKey is IETOAUZXOOQTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-21(35)38-29(23-12-15-32(16-13-23)19-22-8-4-2-5-9-22)33-20-26-25-14-17-34(28(25)30-18-27(26)31-33)39(36,37)24-10-6-3-7-11-24/h2-11,14,17-18,23,29,31H,12-13,15-16,19-20H2,1H3.
What are the key properties of [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate?
[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate has a molecular weight of 545.67 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate is sourced from PubChem (CID 67351329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).