tert-butyl N-[[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]-N-methylsulfonylcarbamate

C33H40N6O6S2 — CID 67351705

IUPACtert-butyl N-[[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]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(C1CCN(Cc2ccccc2)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1)S(C)(=O)=O
InChIInChI=1S/C33H40N6O6S2/c1-33(2,3)45-32(40)39(46(4,41)42)31(25-15-18-36(19-16-25)22-24-11-7-5-8-12-24)37-23-28-27-17-20-38(30(27)34-21-29(28)35-37)47(43,44)26-13-9-6-10-14-26/h5-14,17,20-21,25,31,35H,15-16,18-19,22-23H2,1-4H3
InChIKeyXQZVDEZSAXXSSC-UHFFFAOYSA-N
MW680.85 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl N-[[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]-N-methylsulfonylcarbamate

tert-butyl N-[[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]-N-methylsulfonylcarbamate (PubChem CID 67351705) has the molecular formula C33H40N6O6S2 and a molecular weight of 680.85 g/mol. Its IUPAC name is tert-butyl N-[[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]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[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]-N-methylsulfonylcarbamate
PubChem CID67351705
Molecular FormulaC33H40N6O6S2
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Nametert-butyl N-[[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]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(C1CCN(Cc2ccccc2)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1)S(C)(=O)=O
InChIInChI=1S/C33H40N6O6S2/c1-33(2,3)45-32(40)39(46(4,41)42)31(25-15-18-36(19-16-25)22-24-11-7-5-8-12-24)37-23-28-27-17-20-38(30(27)34-21-29(28)35-37)47(43,44)26-13-9-6-10-14-26/h5-14,17,20-21,25,31,35H,15-16,18-19,22-23H2,1-4H3
InChIKeyXQZVDEZSAXXSSC-UHFFFAOYSA-N
XLogP4.85
TPSA134.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[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]-N-methylsulfonylcarbamate with MolForge

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Related Compounds

4-{4-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-pyrazol-1-yl}-piperidin-1-carboxylic acid tert-butyl ester
CID 67481384
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
Tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate
CID 59286986
tert-butyl (3S,4S)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
CID 67324470
tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
CID 67324471
tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 67329867
tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67344066
Tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67344067
tert-butyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 67344071
trans-4-(5-amino-1-benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)-3-fluoro-piperidine-1-carboxylic acid tert-butyl ester
CID 67344074
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[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]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[[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]-N-methylsulfonylcarbamate (CID 67351705) is tert-butyl N-[[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]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[[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]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[[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]-N-methylsulfonylcarbamate is CC(C)(C)OC(=O)N(C(C1CCN(Cc2ccccc2)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[[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]-N-methylsulfonylcarbamate?
The InChIKey is XQZVDEZSAXXSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O6S2/c1-33(2,3)45-32(40)39(46(4,41)42)31(25-15-18-36(19-16-25)22-24-11-7-5-8-12-24)37-23-28-27-17-20-38(30(27)34-21-29(28)35-37)47(43,44)26-13-9-6-10-14-26/h5-14,17,20-21,25,31,35H,15-16,18-19,22-23H2,1-4H3.
What are the key properties of tert-butyl N-[[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]-N-methylsulfonylcarbamate?
tert-butyl N-[[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]-N-methylsulfonylcarbamate has a molecular weight of 680.85 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[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]-N-methylsulfonylcarbamate is sourced from PubChem (CID 67351705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).